N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide

C28H29FN4O3S — CID 45138071

IUPACN-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)CCc2ccc(OC)cc2)c1
InChIInChI=1S/C28H29FN4O3S/c1-35-17-16-33-27(26(32-28(33)37-3)20-7-9-22(29)10-8-20)21-14-15-30-24(18-21)31-25(34)13-6-19-4-11-23(36-2)12-5-19/h4-5,7-12,14-15,18H,6,13,16-17H2,1-3H3,(H,30,31,34)
InChIKeyPLVXVCPZTHTWFQ-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.70
Rot. Bonds11

About N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide

N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 45138071) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide
PubChem CID45138071
Molecular FormulaC28H29FN4O3S
Molecular Weight520.63 g/mol
Exact Mass520.19
IUPAC NameN-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide
SMILESCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)CCc2ccc(OC)cc2)c1
InChIInChI=1S/C28H29FN4O3S/c1-35-17-16-33-27(26(32-28(33)37-3)20-7-9-22(29)10-8-20)21-14-15-30-24(18-21)31-25(34)13-6-19-4-11-23(36-2)12-5-19/h4-5,7-12,14-15,18H,6,13,16-17H2,1-3H3,(H,30,31,34)
InChIKeyPLVXVCPZTHTWFQ-UHFFFAOYSA-N
XLogP5.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-2-ol
CID 44568225
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide
CID 163228548
4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-N-(2-methoxyethyl)pyridin-2-amine
CID 24810307
N-[4-[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]-2-pyridinyl]propanamide
CID 67073655
N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide
CID 90666078
N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
CID 11691317
N-benzyl-4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]pyridin-2-amine
CID 11732208
N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide
CID 59759596
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)propanamide
CID 27844760
N-[4-[5-(2-aminophenyl)-2-methylsulfanyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]acetamide
CID 163228511
N-[4-[1-(2-chloroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-2-methoxyacetamide
CID 90465334
N'-[2-(4-fluorophenoxy)acetyl]-3-(4-methoxyphenyl)propanehydrazide
CID 26929871

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide (CID 45138071) is N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide is COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)CCc2ccc(OC)cc2)c1.
What is the InChIKey of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is PLVXVCPZTHTWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-35-17-16-33-27(26(32-28(33)37-3)20-7-9-22(29)10-8-20)21-14-15-30-24(18-21)31-25(34)13-6-19-4-11-23(36-2)12-5-19/h4-5,7-12,14-15,18H,6,13,16-17H2,1-3H3,(H,30,31,34).
What are the key properties of N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide?
N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 520.63 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 45138071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).