1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide

C29H28N4O3S — CID 175288119

IUPAC1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2CCCC2C(=O)Nc2ccccc2Sc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H28N4O3S/c1-20-18-32(19-30-20)24-15-14-21(17-26(24)36-2)29(35)33-16-8-12-25(33)28(34)31-23-11-6-7-13-27(23)37-22-9-4-3-5-10-22/h3-7,9-11,13-15,17-19,25H,8,12,16H2,1-2H3,(H,31,34)
InChIKeyMWOBSOJKJBPOKN-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.58
Rot. Bonds7

About 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide

1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide (PubChem CID 175288119) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide
PubChem CID175288119
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2CCCC2C(=O)Nc2ccccc2Sc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H28N4O3S/c1-20-18-32(19-30-20)24-15-14-21(17-26(24)36-2)29(35)33-16-8-12-25(33)28(34)31-23-11-6-7-13-27(23)37-22-9-4-3-5-10-22/h3-7,9-11,13-15,17-19,25H,8,12,16H2,1-2H3,(H,31,34)
InChIKeyMWOBSOJKJBPOKN-UHFFFAOYSA-N
XLogP5.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 175288050
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 30128117
1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-phenylpyrrolidine-2-carboxamide
CID 43060412
1-(3,5-dimethoxybenzoyl)-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 55759173
1-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 86967980
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
1-benzoyl-N-(3-chloro-2-methylphenyl)pyrrolidine-2-carboxamide
CID 46756268
(2R)-1-benzoyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 51605166
1-(4-fluorobenzoyl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 46756299
phenyl (2R)-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 800862

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide (CID 175288119) is 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide is COc1cc(C(=O)N2CCCC2C(=O)Nc2ccccc2Sc2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is MWOBSOJKJBPOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-20-18-32(19-30-20)24-15-14-21(17-26(24)36-2)29(35)33-16-8-12-25(33)28(34)31-23-11-6-7-13-27(23)37-22-9-4-3-5-10-22/h3-7,9-11,13-15,17-19,25H,8,12,16H2,1-2H3,(H,31,34).
What are the key properties of 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide?
1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175288119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).