N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide

C28H29FN4OS — CID 20887133

IUPACN-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESO=C(NC1CCCCCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C28H29FN4OS/c29-24-10-6-5-7-22(24)18-33-26-17-30-16-15-25(26)32-28(33)35-19-20-11-13-21(14-12-20)27(34)31-23-8-3-1-2-4-9-23/h5-7,10-17,23H,1-4,8-9,18-19H2,(H,31,34)
InChIKeyDKXPOYMBQUMHAR-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.36
Rot. Bonds7

About N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide

N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (PubChem CID 20887133) has the molecular formula C28H29FN4OS and a molecular weight of 488.63 g/mol. Its IUPAC name is N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
PubChem CID20887133
Molecular FormulaC28H29FN4OS
Molecular Weight488.63 g/mol
Exact Mass488.20
IUPAC NameN-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESO=C(NC1CCCCCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C28H29FN4OS/c29-24-10-6-5-7-22(24)18-33-26-17-30-16-15-25(26)32-28(33)35-19-20-11-13-21(14-12-20)27(34)31-23-8-3-1-2-4-9-23/h5-7,10-17,23H,1-4,8-9,18-19H2,(H,31,34)
InChIKeyDKXPOYMBQUMHAR-UHFFFAOYSA-N
XLogP6.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46288194
N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid
CID 146051877
N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887231
N-cyclopentyl-2-[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]butanamide
CID 20890824
4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 20891285
4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 98290434
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 92668545
N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887104
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (CID 20887133) is N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1.
What is the InChIKey of N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is DKXPOYMBQUMHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4OS/c29-24-10-6-5-7-22(24)18-33-26-17-30-16-15-25(26)32-28(33)35-19-20-11-13-21(14-12-20)27(34)31-23-8-3-1-2-4-9-23/h5-7,10-17,23H,1-4,8-9,18-19H2,(H,31,34).
What are the key properties of N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 488.63 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 20887133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).