1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine

C89H126N16OS2 — CID 160701650

IUPAC1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cnc2c(c1)CCCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2ccsc2c1
InChIInChI=1S/2C9H7N.C8H10N2.C7H9N3.C7H8N2O.C7H6N2.2C7H5NS.C5H5N.C3H4N2.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-7(8-3-1)9-4-5-10-6;1-2-4-7-6(3-1)8-5-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-3-4-1;10*1-2/h2*1-7H;1,3,5H,2,4,6H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);1-3H,4-5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-5H;1-3H,(H,4,5);10*1-2H3
InChIKeyRQRQAYPMHYGDCJ-UHFFFAOYSA-N
MW1500.23 g/mol
LogP25.62
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine

1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine (PubChem CID 160701650) has the molecular formula C89H126N16OS2 and a molecular weight of 1500.23 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine
PubChem CID160701650
Molecular FormulaC89H126N16OS2
Molecular Weight1500.23 g/mol
Exact Mass1498.97
IUPAC Name1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cnc2c(c1)CCCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2ccsc2c1
InChIInChI=1S/2C9H7N.C8H10N2.C7H9N3.C7H8N2O.C7H6N2.2C7H5NS.C5H5N.C3H4N2.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-7(8-3-1)9-4-5-10-6;1-2-4-7-6(3-1)8-5-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-3-4-1;10*1-2/h2*1-7H;1,3,5H,2,4,6H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);1-3H,4-5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-5H;1-3H,(H,4,5);10*1-2H3
InChIKeyRQRQAYPMHYGDCJ-UHFFFAOYSA-N
XLogP25.62
TPSA217.83 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001500.23
LogP ≤ 525.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine with MolForge

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Related Compounds

N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 90792064
7-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;6-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine;7-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;6-methyl-1H-imidazo[4,5-b]pyridine;3-methylquinoline;3-methyl-5,6,7,8-tetrahydroquinoline;6-methyl-[1,3]thiazolo[5,4-b]pyridine
CID 157079369
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine
CID 157244207
1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157251765
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine
CID 157437168
3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;6-methyl-1H-benzimidazole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline
CID 157624453
4,12-dimethyl-5,8-dithia-3,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene;ethanamine;ethane;N-ethyl-2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine;N-ethyl-4-methyl-3,8-dithia-5,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-4-methyl-8-oxa-3-thia-5,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-4-methyl-8-oxa-5-thia-3,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;N-ethyl-2-methyl-[1,3]thiazolo[4,5-h]quinazolin-8-amine
CID 157699079
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
2-[(5-phenyl-3H-pyrrol-2-yl)methoxy]quinoxaline;N-[(5-phenyl-3H-pyrrol-2-yl)methyl]quinoxalin-2-amine;2-[(5-phenyl-3H-pyrrol-2-yl)sulfanylmethyl]quinoxaline;2-[2-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)ethyl]quinoxaline;2-(2-quinoxalin-2-ylethyl)-1,3-benzothiazole
CID 157982786
N,2-diethyl-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-amine;N,8-diethyl-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N,4-diethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;N,4-diethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;N,2-diethyl-[1,3]thiazolo[5,4-h]quinazolin-8-amine;N,8-diethylthieno[2,3-h]quinazolin-2-amine;ethane
CID 157986429
10,10a-dihydro-4aH-phenothiazine;10H-phenoxazine;5H-pyrazino[2,3-b]indole;6,7,8,9-tetrahydro-5H-pyrazino[2,3-b]indole
CID 158295772
ethane;N-ethyl-2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-amine;N-ethyl-8-methyl-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-ethyl-4-methyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;N-ethyl-4-methyl-5,8-dithia-3,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;N-ethyl-4-methyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;N-ethyl-2-methyl-[1,3]thiazolo[5,4-h]quinazolin-8-amine;N-ethyl-8-methylthieno[2,3-h]quinazolin-2-amine
CID 158499434

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine (CID 160701650) is 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cnc2c(c1)CCCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2ccsc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?
The InChIKey is RQRQAYPMHYGDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C8H10N2.C7H9N3.C7H8N2O.C7H6N2.2C7H5NS.C5H5N.C3H4N2.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-7(8-3-1)9-4-5-10-6;1-2-4-7-6(3-1)8-5-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-3-4-1;10*1-2/h2*1-7H;1,3,5H,2,4,6H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);1-3H,4-5H2,(H,8,9);1-5H,(H,8,9);2*1-5H;1-5H;1-3H,(H,4,5);10*1-2H3.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?
1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine has a molecular weight of 1500.23 g/mol, XLogP of 25.62, 0 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine is sourced from PubChem (CID 160701650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).