N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide

C29H29FN4OS — CID 20887287

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1
InChIInChI=1S/C29H29FN4OS/c30-25-9-4-8-23(18-25)20-36-29-33-26-10-5-16-31-27(26)34(29)19-22-11-13-24(14-12-22)28(35)32-17-15-21-6-2-1-3-7-21/h4-6,8-14,16,18H,1-3,7,15,17,19-20H2,(H,32,35)
InChIKeyLWTNMGYWDDGKFW-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.53
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide (PubChem CID 20887287) has the molecular formula C29H29FN4OS and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
PubChem CID20887287
Molecular FormulaC29H29FN4OS
Molecular Weight500.64 g/mol
Exact Mass500.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1
InChIInChI=1S/C29H29FN4OS/c30-25-9-4-8-23(18-25)20-36-29-33-26-10-5-16-31-27(26)34(29)19-22-11-13-24(14-12-22)28(35)32-17-15-21-6-2-1-3-7-21/h4-6,8-14,16,18H,1-3,7,15,17,19-20H2,(H,32,35)
InChIKeyLWTNMGYWDDGKFW-UHFFFAOYSA-N
XLogP6.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908444
N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46275474
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92742225
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20908434
4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 20908458
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908295
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide (CID 20887287) is N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide is O=C(NCCC1=CCCCC1)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
The InChIKey is LWTNMGYWDDGKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4OS/c30-25-9-4-8-23(18-25)20-36-29-33-26-10-5-16-31-27(26)34(29)19-22-11-13-24(14-12-22)28(35)32-17-15-21-6-2-1-3-7-21/h4-6,8-14,16,18H,1-3,7,15,17,19-20H2,(H,32,35).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide has a molecular weight of 500.64 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 20887287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).