(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide

C22H21ClN4O3S — CID 95764885

IUPAC(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C22H21ClN4O3S/c1-30-19-8-7-14(23)12-17(19)21(29)27-10-3-6-18(27)20(28)25-15-4-2-5-16(13-15)26-11-9-24-22(26)31/h2,4-5,7-9,11-13,18H,3,6,10H2,1H3,(H,24,31)(H,25,28)/t18-/m0/s1
InChIKeyNWYDQNPDUAVOJC-SFHVURJKSA-N
MW456.96 g/mol
LogP4.44
Rot. Bonds5

About (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 95764885) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID95764885
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-n2cc[nH]c2=S)c1
InChIInChI=1S/C22H21ClN4O3S/c1-30-19-8-7-14(23)12-17(19)21(29)27-10-3-6-18(27)20(28)25-15-4-2-5-16(13-15)26-11-9-24-22(26)31/h2,4-5,7-9,11-13,18H,3,6,10H2,1H3,(H,24,31)(H,25,28)/t18-/m0/s1
InChIKeyNWYDQNPDUAVOJC-SFHVURJKSA-N
XLogP4.44
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881
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CID 55625292
1-(5-chloro-2-methoxybenzoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide
CID 55625538
1-(5-chloro-2-methoxybenzoyl)-N'-(cyclopentanecarbonyl)pyrrolidine-2-carbohydrazide
CID 56829298
N-(6-amino-3-pyridinyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119515458
1-(5-chloro-2-methoxybenzoyl)-N-(2,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 47027021
1-(5-chloro-2-methoxybenzoyl)-N-cycloheptylpyrrolidine-2-carboxamide
CID 55624080
1-(2,5-dichlorobenzoyl)-N-[3-(2-methoxyethoxy)phenyl]pyrrolidine-2-carboxamide
CID 55878723
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
(2R)-1-(5-chloro-2-methoxybenzoyl)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidine-2-carboxamide
CID 95159843
3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232500

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide (CID 95764885) is (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-n2cc[nH]c2=S)c1.
What is the InChIKey of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is NWYDQNPDUAVOJC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-30-19-8-7-14(23)12-17(19)21(29)27-10-3-6-18(27)20(28)25-15-4-2-5-16(13-15)26-11-9-24-22(26)31/h2,4-5,7-9,11-13,18H,3,6,10H2,1H3,(H,24,31)(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 456.96 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95764885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).