1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine

C201H207N45O9S3 — CID 158399892

IUPAC1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine
SMILESO=S1(=O)CCNCC1.c1cc2c(cn1)CCCN2.c1cc2c(nn1)NCCC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnncc2c1.c1ccc2n[nH]nc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(n1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1ncc2c(n1)NCCC2.c1ncncn1
InChIInChI=1S/C9H12N2.2C9H11N.C8H10N2.C8H6N2.C8H10N2.2C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.3C7H9N3.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C5H5N.3C4H4N2.C4H9NO2S.C3H3N3/c1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-10-7(6)8-4-1;1-2-6-4-8-5-10-7(6)9-3-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-3-5-9-7(6)8-4-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-4-2-6-3-5-1/h3,5,7H,1-2,4,6H2,(H,10,11);1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);1-6H;3,5-6,10H,1-2,4H2;2*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;3,5H,1-2,4H2,(H,8,10);4-5H,1-3H2,(H,8,9,10);4-5H,1-3H2,(H,9,10);1-2,4H,3,5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-5H;3*1-4H;5H,1-4H2;1-3H
InChIKeyGXYZCVBQKUPKJG-UHFFFAOYSA-N
MW3493.37 g/mol
LogP38.21
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine (PubChem CID 158399892) has the molecular formula C201H207N45O9S3 and a molecular weight of 3493.37 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine
PubChem CID158399892
Molecular FormulaC201H207N45O9S3
Molecular Weight3493.37 g/mol
Exact Mass3490.63
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine
SMILESO=S1(=O)CCNCC1.c1cc2c(cn1)CCCN2.c1cc2c(nn1)NCCC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnncc2c1.c1ccc2n[nH]nc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(n1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1ncc2c(n1)NCCC2.c1ncncn1
InChIInChI=1S/C9H12N2.2C9H11N.C8H10N2.C8H6N2.C8H10N2.2C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.3C7H9N3.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C5H5N.3C4H4N2.C4H9NO2S.C3H3N3/c1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-10-7(6)8-4-1;1-2-6-4-8-5-10-7(6)9-3-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-3-5-9-7(6)8-4-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-4-2-6-3-5-1/h3,5,7H,1-2,4,6H2,(H,10,11);1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);1-6H;3,5-6,10H,1-2,4H2;2*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;3,5H,1-2,4H2,(H,8,10);4-5H,1-3H2,(H,8,9,10);4-5H,1-3H2,(H,9,10);1-2,4H,3,5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-5H;3*1-4H;5H,1-4H2;1-3H
InChIKeyGXYZCVBQKUPKJG-UHFFFAOYSA-N
XLogP38.21
TPSA685.86 Ų
H-Bond Donors14
H-Bond Acceptors53
Rotatable Bonds
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003493.37
LogP ≤ 538.21
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1053

Analyze 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine with MolForge

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Related Compounds

benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;1,4-dimethoxybenzene;ethane;furan;bis(1H-indole);1-methylimidazole;1-methylindole;4-methylmorpholine;1-methylpiperidine;5-methylpyrimidine;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;triazine;1,3,5-triazine
CID 157051462
4-tert-butyl-2-methyl-1,3-thiazole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,2-dimethylbenzimidazole;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-4-phenyl-1,3-oxazole;2-methyl-5-phenyl-1,3-oxazole;5-methyl-1-phenyltetrazole;2-methyl-4-phenyl-1,3-thiazole;2-methyl-5-phenyl-1,3-thiazole;4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methyl]morpholine;5-methyl-3-phenyl-1H-1,2,4-triazole;2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazole;2-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-1,3-thiazole;4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 157257748
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);1-methoxy-4-methylbenzene;1-methylimidazole;1-methylindole;bis(1-methylpiperidine);5-methylpyrimidine;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 157327103
benzene;1,3-benzodioxole;tris(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 157505301
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;dibenzothiophene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;triazine;1,3,5-triazine
CID 157518381
5-(azepan-1-ylmethyl)-2-methyl-1,3-thiazole;4-tert-butyl-2-methyl-1,3-thiazole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,2-dimethylbenzimidazole;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-4-phenyl-1,3-oxazole;2-methyl-5-phenyl-1,3-oxazole;5-methyl-1-phenyltetrazole;2-methyl-4-phenyl-1,3-thiazole;2-methyl-5-phenyl-1,3-thiazole;4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methyl]morpholine;5-methyl-3-phenyl-1H-1,2,4-triazole;2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazole;2-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-1,3-thiazole;4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 158180810
CID 158239552
CID 158239552
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;bis(1,3-oxazole);[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 158627228
benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 158707597
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 160394850
benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 160767518

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine (CID 158399892) is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine is O=S1(=O)CCNCC1.c1cc2c(cn1)CCCN2.c1cc2c(nn1)NCCC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnncc2c1.c1ccc2n[nH]nc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(n1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1ncc2c(n1)NCCC2.c1ncncn1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine?
The InChIKey is GXYZCVBQKUPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.2C9H11N.C8H10N2.C8H6N2.C8H10N2.2C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.3C7H9N3.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C5H5N.3C4H4N2.C4H9NO2S.C3H3N3/c1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-10-7(6)8-4-1;1-2-6-4-8-5-10-7(6)9-3-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-3-5-9-7(6)8-4-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-4-2-6-3-5-1/h3,5,7H,1-2,4,6H2,(H,10,11);1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);1-6H;3,5-6,10H,1-2,4H2;2*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;3,5H,1-2,4H2,(H,8,10);4-5H,1-3H2,(H,8,9,10);4-5H,1-3H2,(H,9,10);1-2,4H,3,5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-5H;3*1-4H;5H,1-4H2;1-3H.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine?
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine has a molecular weight of 3493.37 g/mol, XLogP of 38.21, 0 rotatable bonds, 14 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;pyrazine;pyridazine;pyridine;pyrimidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,4-thiazinane 1,1-dioxide;1,3,5-triazine is sourced from PubChem (CID 158399892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).