3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C25H26ClN5O4S — CID 159533304

IUPAC3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)CS(=O)(=O)C1CC1
InChIInChI=1S/C25H26ClN5O4S/c26-16-3-8-21-20(12-16)28-24(29(21)11-1-2-18(32)15-36(34,35)19-6-7-19)14-30-23-13-27-10-9-22(23)31(25(30)33)17-4-5-17/h3,8-10,12-13,17,19H,1-2,4-7,11,14-15H2
InChIKeyIOIWVCRJZCSKBI-UHFFFAOYSA-N
MW528.03 g/mol
LogP3.51
Rot. Bonds10

About 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 159533304) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID159533304
Molecular FormulaC25H26ClN5O4S
Molecular Weight528.03 g/mol
Exact Mass527.14
IUPAC Name3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)CS(=O)(=O)C1CC1
InChIInChI=1S/C25H26ClN5O4S/c26-16-3-8-21-20(12-16)28-24(29(21)11-1-2-18(32)15-36(34,35)19-6-7-19)14-30-23-13-27-10-9-22(23)31(25(30)33)17-4-5-17/h3,8-10,12-13,17,19H,1-2,4-7,11,14-15H2
InChIKeyIOIWVCRJZCSKBI-UHFFFAOYSA-N
XLogP3.51
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-Cyclobutyl-3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334786
1-Cyclopropyl-3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334806
1-Cyclopropyl-3-[[1-(3-propan-2-ylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334809
1-Cyclopropyl-3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334812
1'-[[5-Chloro-1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 117889394
3-[[7-Chloro-3-(2-ethylsulfonylethyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118737725
1-Cyclopropyl-3-[[1-(3-cyclopropylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 44431279
3-[[7-Chloro-3-(2-methylsulfonylethyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118737724
3-[[5-Chloro-1-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 156010436
US10189838, Example 37-1
CID 117696530
US10189838, Example 36-1
CID 86280026
US10189838, Example 35
CID 86292717

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 159533304) is 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21)CS(=O)(=O)C1CC1.
What is the InChIKey of 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is IOIWVCRJZCSKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c26-16-3-8-21-20(12-16)28-24(29(21)11-1-2-18(32)15-36(34,35)19-6-7-19)14-30-23-13-27-10-9-22(23)31(25(30)33)17-4-5-17/h3,8-10,12-13,17,19H,1-2,4-7,11,14-15H2.
What are the key properties of 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 528.03 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 159533304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).