benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide

C29H28N6O3S2 — CID 159003782

IUPACbenzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
SMILESC.Cc1cc2sc(N)nc2cn1.Cc1cc2sc(NC(=O)c3ccccc3)nc2cn1.O=C(O)c1ccccc1
InChIInChI=1S/C14H11N3OS.C7H7N3S.C7H6O2.CH4/c1-9-7-12-11(8-15-9)16-14(19-12)17-13(18)10-5-3-2-4-6-10;1-4-2-6-5(3-9-4)10-7(8)11-6;8-7(9)6-4-2-1-3-5-6;/h2-8H,1H3,(H,16,17,18);2-3H,1H3,(H2,8,10);1-5H,(H,8,9);1H4
InChIKeyJRQXESSVRMHGKR-UHFFFAOYSA-N
MW572.72 g/mol
LogP6.85
Rot. Bonds3

About benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide

benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide (PubChem CID 159003782) has the molecular formula C29H28N6O3S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Namebenzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
PubChem CID159003782
Molecular FormulaC29H28N6O3S2
Molecular Weight572.72 g/mol
Exact Mass572.17
IUPAC Namebenzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
SMILESC.Cc1cc2sc(N)nc2cn1.Cc1cc2sc(NC(=O)c3ccccc3)nc2cn1.O=C(O)c1ccccc1
InChIInChI=1S/C14H11N3OS.C7H7N3S.C7H6O2.CH4/c1-9-7-12-11(8-15-9)16-14(19-12)17-13(18)10-5-3-2-4-6-10;1-4-2-6-5(3-9-4)10-7(8)11-6;8-7(9)6-4-2-1-3-5-6;/h2-8H,1H3,(H,16,17,18);2-3H,1H3,(H2,8,10);1-5H,(H,8,9);1H4
InChIKeyJRQXESSVRMHGKR-UHFFFAOYSA-N
XLogP6.85
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
3-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 2230831
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid
CID 89498311
2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 133053887
3-[4-(2-Methyl-imidazo[1,2-a]pyrimidin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 1117205
6-[3-(1,3-Benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid
CID 90644935
3-{[4-(2,7-Dimethylimidazo[1,2-A]pyridin-3-YL)-1,3-thiazol-2-YL]amino}benzoic acid
CID 1117204
6-[8-(1,3-Benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]pyridine-2-carboxylic acid
CID 90644937
Methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate
CID 155559007
3-[(4-Imidazo[1,2-a]pyrimidin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 177381119
4-{[4-(2-Methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 1255228
Cambridge id 5935099
CID 2877610

Frequently Asked Questions

What is the IUPAC name of benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
The IUPAC name of benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide (CID 159003782) is benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide.
What is the SMILES notation for benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
The canonical SMILES for benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide is C.Cc1cc2sc(N)nc2cn1.Cc1cc2sc(NC(=O)c3ccccc3)nc2cn1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
The InChIKey is JRQXESSVRMHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS.C7H7N3S.C7H6O2.CH4/c1-9-7-12-11(8-15-9)16-14(19-12)17-13(18)10-5-3-2-4-6-10;1-4-2-6-5(3-9-4)10-7(8)11-6;8-7(9)6-4-2-1-3-5-6;/h2-8H,1H3,(H,16,17,18);2-3H,1H3,(H2,8,10);1-5H,(H,8,9);1H4.
What are the key properties of benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide?
benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide has a molecular weight of 572.72 g/mol, XLogP of 6.85, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methane;6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;N-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 159003782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).