1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide

C22H20Cl2N4O2S — CID 55607785

IUPAC1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C22H20Cl2N4O2S/c1-27-10-8-25-22(27)31-18-6-4-17(5-7-18)26-20(29)19-3-2-9-28(19)21(30)14-11-15(23)13-16(24)12-14/h4-8,10-13,19H,2-3,9H2,1H3,(H,26,29)
InChIKeyUECLCAKPIHCWQG-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.12
Rot. Bonds5

About 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide

1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide (PubChem CID 55607785) has the molecular formula C22H20Cl2N4O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
PubChem CID55607785
Molecular FormulaC22H20Cl2N4O2S
Molecular Weight475.40 g/mol
Exact Mass474.07
IUPAC Name1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C22H20Cl2N4O2S/c1-27-10-8-25-22(27)31-18-6-4-17(5-7-18)26-20(29)19-3-2-9-28(19)21(30)14-11-15(23)13-16(24)12-14/h4-8,10-13,19H,2-3,9H2,1H3,(H,26,29)
InChIKeyUECLCAKPIHCWQG-UHFFFAOYSA-N
XLogP5.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 55887233
(2S)-1-(3,5-dichlorobenzoyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 35702321
1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide
CID 55721837
1-(3,5-dichlorobenzoyl)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 55722578
1-(3,5-dichlorobenzoyl)-N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 55615882
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55942486
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 71685426
(2R)-1-(3,5-dichlorobenzoyl)-N-[5-(dimethylamino)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 52532720
2-(2-chlorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
CID 55497102
N-[[4-(carbamoylamino)phenyl]methyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 55615927
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
2-(cyclopropylmethylamino)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 119699001

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide (CID 55607785) is 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide is Cn1ccnc1Sc1ccc(NC(=O)C2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide?
The InChIKey is UECLCAKPIHCWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c1-27-10-8-25-22(27)31-18-6-4-17(5-7-18)26-20(29)19-3-2-9-28(19)21(30)14-11-15(23)13-16(24)12-14/h4-8,10-13,19H,2-3,9H2,1H3,(H,26,29).
What are the key properties of 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide?
1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide has a molecular weight of 475.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55607785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).