4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide

C18H17ClN4O3S — CID 92886823

IUPAC4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
SMILESCc1nc2cccnc2n1-c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H17ClN4O3S/c1-11-21-15-3-2-7-20-17(15)23(11)16-9-12(4-5-14(16)19)18(24)22-13-6-8-27(25,26)10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyFPNSMGDDFIKTGD-ZDUSSCGKSA-N
MW404.88 g/mol
LogP2.30
Rot. Bonds3

About 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide

4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 92886823) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
PubChem CID92886823
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
SMILESCc1nc2cccnc2n1-c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H17ClN4O3S/c1-11-21-15-3-2-7-20-17(15)23(11)16-9-12(4-5-14(16)19)18(24)22-13-6-8-27(25,26)10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyFPNSMGDDFIKTGD-ZDUSSCGKSA-N
XLogP2.30
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(2-chloro-4-methylphenyl)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
CID 46277432
4-chloro-N-[2-(furan-2-yl)ethyl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
CID 50758284
4-chloro-N-(furan-2-ylmethyl)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
CID 46277417
4-chloro-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 46277437
[4-chloro-3-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 46277418
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 46307002
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
[4-methyl-3-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 46277321
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41337965
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide?
The IUPAC name of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide (CID 92886823) is 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide is Cc1nc2cccnc2n1-c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide?
The InChIKey is FPNSMGDDFIKTGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-11-21-15-3-2-7-20-17(15)23(11)16-9-12(4-5-14(16)19)18(24)22-13-6-8-27(25,26)10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide?
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 404.88 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 92886823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).