5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane

C36H29N9O3S2 — CID 161414153

IUPAC5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane
SMILESC.CC(=O)Nc1nc2ccc(-c3ccc4[nH]cc(C#N)c4c3)cc2s1.CC(=O)Nc1nc2ccc(-c3ccc4[nH]cc(C(N)=O)c4c3)nc2s1
InChIInChI=1S/C18H12N4OS.C17H13N5O2S.CH4/c1-10(23)21-18-22-16-5-3-12(7-17(16)24-18)11-2-4-15-14(6-11)13(8-19)9-20-15;1-8(23)20-17-22-14-5-4-12(21-16(14)25-17)9-2-3-13-10(6-9)11(7-19-13)15(18)24;/h2-7,9,20H,1H3,(H,21,22,23);2-7,19H,1H3,(H2,18,24)(H,20,22,23);1H4
InChIKeyVVVWHCKRCHBASY-UHFFFAOYSA-N
MW699.82 g/mol
LogP7.81
Rot. Bonds5

About 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane

5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane (PubChem CID 161414153) has the molecular formula C36H29N9O3S2 and a molecular weight of 699.82 g/mol. Its IUPAC name is 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane.

Molecular Properties

Compound Name5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane
PubChem CID161414153
Molecular FormulaC36H29N9O3S2
Molecular Weight699.82 g/mol
Exact Mass699.18
IUPAC Name5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane
SMILESC.CC(=O)Nc1nc2ccc(-c3ccc4[nH]cc(C#N)c4c3)cc2s1.CC(=O)Nc1nc2ccc(-c3ccc4[nH]cc(C(N)=O)c4c3)nc2s1
InChIInChI=1S/C18H12N4OS.C17H13N5O2S.CH4/c1-10(23)21-18-22-16-5-3-12(7-17(16)24-18)11-2-4-15-14(6-11)13(8-19)9-20-15;1-8(23)20-17-22-14-5-4-12(21-16(14)25-17)9-2-3-13-10(6-9)11(7-19-13)15(18)24;/h2-7,9,20H,1H3,(H,21,22,23);2-7,19H,1H3,(H2,18,24)(H,20,22,23);1H4
InChIKeyVVVWHCKRCHBASY-UHFFFAOYSA-N
XLogP7.81
TPSA195.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 57.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507921
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 169551885
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide
CID 168859720
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(3,4-difluorophenyl)methyl]-1H-indole-3-carboxamide
CID 169551844
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(3,5-difluorophenyl)methyl]-1H-indole-3-carboxamide
CID 169551845
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(3-fluorophenyl)methyl]-1H-indole-3-carboxamide
CID 169551846
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
CID 169551847
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(4-fluorophenyl)methyl]-1H-indole-3-carboxamide
CID 169551848
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-indole-3-carboxamide
CID 169551850
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(2,4-difluorophenyl)methyl]-1H-indole-3-carboxamide
CID 169551851
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-3-carboxamide
CID 169551857
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(2-fluorophenyl)methyl]-1H-indole-3-carboxamide
CID 169551862

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane?
The IUPAC name of 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane (CID 161414153) is 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane.
What is the SMILES notation for 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane?
The canonical SMILES for 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane is C.CC(=O)Nc1nc2ccc(-c3ccc4[nH]cc(C#N)c4c3)cc2s1.CC(=O)Nc1nc2ccc(-c3ccc4[nH]cc(C(N)=O)c4c3)nc2s1.
What is the InChIKey of 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane?
The InChIKey is VVVWHCKRCHBASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4OS.C17H13N5O2S.CH4/c1-10(23)21-18-22-16-5-3-12(7-17(16)24-18)11-2-4-15-14(6-11)13(8-19)9-20-15;1-8(23)20-17-22-14-5-4-12(21-16(14)25-17)9-2-3-13-10(6-9)11(7-19-13)15(18)24;/h2-7,9,20H,1H3,(H,21,22,23);2-7,19H,1H3,(H2,18,24)(H,20,22,23);1H4.
What are the key properties of 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane?
5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane has a molecular weight of 699.82 g/mol, XLogP of 7.81, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-1H-indole-3-carboxamide;N-[6-(3-cyano-1H-indol-5-yl)-1,3-benzothiazol-2-yl]acetamide;methane is sourced from PubChem (CID 161414153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).