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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine

C260H313N53O15S10 — CID 158014501

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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine
SMILESC1=CCNC1.C1=CCNCC1.C1=CCOC=C1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CCSCC1.C1CNSCN1.C1COCCN1.C1COSC1.C1CSCCN1.C1CSCCO1.c1c[nH]cn1.c1cc[nH]c1.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.c1ccoc1.c1ccsc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(n1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1ncc2c(n1)NCCC2.c1ncncn1
InChIInChI=1S/C9H12N2.2C9H11N.C8H10N2.3C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.2C7H9N3.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C5H11N.C5H9N.C5H5N.C5H6O.C5H10S.3C4H4N2.C4H9NO.C4H9NS.C4H9N.C4H7N.C4H5N.C4H8OS.C4H8O.C4H4O.C4H8S.C4H4S.C3H3N3.C3H8N2S.C3H4N2.2C3H3NO.C3H3NS.C3H6OS/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;1-2-4-8-6-10-9-5-7(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;1-2-6-4-8-5-10-7(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;5*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;2*1-3-6-4-2-5-1;3*1-2-4-5-3-1;1-3-6-4-2-5-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/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);3*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;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);6H,1-5H2;1-2,6H,3-5H2;1-5H;1-4H,5H2;1-5H2;3*1-4H;2*5H,1-4H2;5H,1-4H2;1-2,5H,3-4H2;1-5H;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-3H;4-5H,1-3H2;1-3H,(H,4,5);3*1-3H;1-3H2
InChIKeyFFHHLOSSDLVIHX-UHFFFAOYSA-N
MW4741.39 g/mol
LogP52.51
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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine (PubChem CID 158014501) has the molecular formula C260H313N53O15S10 and a molecular weight of 4741.39 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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine
PubChem CID158014501
Molecular FormulaC260H313N53O15S10
Molecular Weight4741.39 g/mol
Exact Mass4737.26
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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine
SMILESC1=CCNC1.C1=CCNCC1.C1=CCOC=C1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CCSCC1.C1CNSCN1.C1COCCN1.C1COSC1.C1CSCCN1.C1CSCCO1.c1c[nH]cn1.c1cc[nH]c1.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.c1ccoc1.c1ccsc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(n1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1ncc2c(n1)NCCC2.c1ncncn1
InChIInChI=1S/C9H12N2.2C9H11N.C8H10N2.3C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.2C7H9N3.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C5H11N.C5H9N.C5H5N.C5H6O.C5H10S.3C4H4N2.C4H9NO.C4H9NS.C4H9N.C4H7N.C4H5N.C4H8OS.C4H8O.C4H4O.C4H8S.C4H4S.C3H3N3.C3H8N2S.C3H4N2.2C3H3NO.C3H3NS.C3H6OS/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;1-2-4-8-6-10-9-5-7(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;1-2-6-4-8-5-10-7(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;5*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;2*1-3-6-4-2-5-1;3*1-2-4-5-3-1;1-3-6-4-2-5-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/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);3*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;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);6H,1-5H2;1-2,6H,3-5H2;1-5H;1-4H,5H2;1-5H2;3*1-4H;2*5H,1-4H2;5H,1-4H2;1-2,5H,3-4H2;1-5H;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-3H;4-5H,1-3H2;1-3H,(H,4,5);3*1-3H;1-3H2
InChIKeyFFHHLOSSDLVIHX-UHFFFAOYSA-N
XLogP52.51
TPSA841.91 Ų
H-Bond Donors21
H-Bond Acceptors73
Rotatable Bonds
Heavy Atoms338
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004741.39
LogP ≤ 552.51
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1073

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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine with MolForge

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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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine (CID 158014501) 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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine is C1=CCNC1.C1=CCNCC1.C1=CCOC=C1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CCSCC1.C1CNSCN1.C1COCCN1.C1COSC1.C1CSCCN1.C1CSCCO1.c1c[nH]cn1.c1cc[nH]c1.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.c1ccoc1.c1ccsc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(n1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine?
The InChIKey is FFHHLOSSDLVIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.2C9H11N.C8H10N2.3C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.2C7H9N3.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C5H11N.C5H9N.C5H5N.C5H6O.C5H10S.3C4H4N2.C4H9NO.C4H9NS.C4H9N.C4H7N.C4H5N.C4H8OS.C4H8O.C4H4O.C4H8S.C4H4S.C3H3N3.C3H8N2S.C3H4N2.2C3H3NO.C3H3NS.C3H6OS/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;1-2-4-8-6-10-9-5-7(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;1-2-6-4-8-5-10-7(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;5*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;2*1-3-6-4-2-5-1;3*1-2-4-5-3-1;1-3-6-4-2-5-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/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);3*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;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);6H,1-5H2;1-2,6H,3-5H2;1-5H;1-4H,5H2;1-5H2;3*1-4H;2*5H,1-4H2;5H,1-4H2;1-2,5H,3-4H2;1-5H;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-3H;4-5H,1-3H2;1-3H,(H,4,5);3*1-3H;1-3H2.
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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine has a molecular weight of 4741.39 g/mol, XLogP of 52.51, 0 rotatable bonds, 21 hydrogen bond donors, and 73 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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;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-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine is sourced from PubChem (CID 158014501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).