N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

C25H24ClFN4OS — CID 46288313

IUPACN-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccncc32)cc1
InChIInChI=1S/C25H24ClFN4OS/c1-2-3-11-29-24(32)18-6-4-17(5-7-18)15-31-23-14-28-12-10-22(23)30-25(31)33-16-19-8-9-20(27)13-21(19)26/h4-10,12-14H,2-3,11,15-16H2,1H3,(H,29,32)
InChIKeyJWDHVUBJCDZLIG-UHFFFAOYSA-N
MW483.01 g/mol
LogP6.09
Rot. Bonds9

About N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 46288313) has the molecular formula C25H24ClFN4OS and a molecular weight of 483.01 g/mol. Its IUPAC name is N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID46288313
Molecular FormulaC25H24ClFN4OS
Molecular Weight483.01 g/mol
Exact Mass482.13
IUPAC NameN-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccncc32)cc1
InChIInChI=1S/C25H24ClFN4OS/c1-2-3-11-29-24(32)18-6-4-17(5-7-18)15-31-23-14-28-12-10-22(23)30-25(31)33-16-19-8-9-20(27)13-21(19)26/h4-10,12-14H,2-3,11,15-16H2,1H3,(H,29,32)
InChIKeyJWDHVUBJCDZLIG-UHFFFAOYSA-N
XLogP6.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50764056
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 46288321
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-fluorophenyl)benzamide
CID 46288207
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46288194
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 46288198
azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 46288212
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
CID 50764041
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282
N-(3-ethoxypropyl)-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288293
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 46288313) is N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is CCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccncc32)cc1.
What is the InChIKey of N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is JWDHVUBJCDZLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4OS/c1-2-3-11-29-24(32)18-6-4-17(5-7-18)15-31-23-14-28-12-10-22(23)30-25(31)33-16-19-8-9-20(27)13-21(19)26/h4-10,12-14H,2-3,11,15-16H2,1H3,(H,29,32).
What are the key properties of N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 483.01 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 46288313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).