2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide

C26H26ClN5O2S — CID 89467432

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCc1ccc(Nc2nsc3c(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)ccnc23)cc1
InChIInChI=1S/C26H26ClN5O2S/c1-15-5-8-17(9-6-15)30-23-21-22(35-32-23)20(11-12-28-21)31-24(33)18-13-16(7-10-19(18)27)14-29-25(34)26(2,3)4/h5-13H,14H2,1-4H3,(H,29,34)(H,30,32)(H,28,31,33)
InChIKeyJHSBEAYBFMRTMF-UHFFFAOYSA-N
MW508.05 g/mol
LogP6.31
Rot. Bonds6

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide (PubChem CID 89467432) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide
PubChem CID89467432
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCc1ccc(Nc2nsc3c(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)ccnc23)cc1
InChIInChI=1S/C26H26ClN5O2S/c1-15-5-8-17(9-6-15)30-23-21-22(35-32-23)20(11-12-28-21)31-24(33)18-13-16(7-10-19(18)27)14-29-25(34)26(2,3)4/h5-13H,14H2,1-4H3,(H,29,34)(H,30,32)(H,28,31,33)
InChIKeyJHSBEAYBFMRTMF-UHFFFAOYSA-N
XLogP6.31
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[(cyclobutanecarbonylamino)methyl]-N-[3-[4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide
CID 71516254
7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine
CID 123773503
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
CID 52920324
3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide
CID 71515537
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
CID 168968201
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
CID 71678715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide (CID 89467432) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide is Cc1ccc(Nc2nsc3c(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)ccnc23)cc1.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide?
The InChIKey is JHSBEAYBFMRTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-15-5-8-17(9-6-15)30-23-21-22(35-32-23)20(11-12-28-21)31-24(33)18-13-16(7-10-19(18)27)14-29-25(34)26(2,3)4/h5-13H,14H2,1-4H3,(H,29,34)(H,30,32)(H,28,31,33).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide has a molecular weight of 508.05 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide is sourced from PubChem (CID 89467432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).