(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide

C26H25ClN4O2S — CID 12992876

IUPAC(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)ccc1N1CCCC1=S
InChIInChI=1S/C26H25ClN4O2S/c1-17-16-21(13-14-22(17)31-15-5-8-23(31)34)28-25(32)24(18-6-3-2-4-7-18)30-26(33)29-20-11-9-19(27)10-12-20/h2-4,6-7,9-14,16,24H,5,8,15H2,1H3,(H,28,32)(H2,29,30,33)/t24-/m1/s1
InChIKeyCPKXAYMVLMQOAT-XMMPIXPASA-N
MW493.03 g/mol
LogP6.08
Rot. Bonds6

About (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide (PubChem CID 12992876) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide
PubChem CID12992876
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)ccc1N1CCCC1=S
InChIInChI=1S/C26H25ClN4O2S/c1-17-16-21(13-14-22(17)31-15-5-8-23(31)34)28-25(32)24(18-6-3-2-4-7-18)30-26(33)29-20-11-9-19(27)10-12-20/h2-4,6-7,9-14,16,24H,5,8,15H2,1H3,(H,28,32)(H2,29,30,33)/t24-/m1/s1
InChIKeyCPKXAYMVLMQOAT-XMMPIXPASA-N
XLogP6.08
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 21088813
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
CID 131738098
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 11754720
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 85123301
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
(2R)-N-[4-(2-amino-4,5-dihydroimidazol-1-yl)phenyl]-2-[(4-chlorophenyl)carbamoylamino]-2-phenylacetamide
CID 11754112
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68696137
2-[(4-chlorophenyl)carbamoylamino]-N-[6-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697720
2-amino-2-methyl-N-[3-methyl-4-(2-sulfanylidenepiperidin-1-yl)phenyl]propanamide
CID 87846272
2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697724
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
(5-chlorothiophen-2-yl) N-[2-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-2-oxo-1-phenylethyl]carbamate
CID 91492676

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide (CID 12992876) is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide is Cc1cc(NC(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)ccc1N1CCCC1=S.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The InChIKey is CPKXAYMVLMQOAT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-17-16-21(13-14-22(17)31-15-5-8-23(31)34)28-25(32)24(18-6-3-2-4-7-18)30-26(33)29-20-11-9-19(27)10-12-20/h2-4,6-7,9-14,16,24H,5,8,15H2,1H3,(H,28,32)(H2,29,30,33)/t24-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide?
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 493.03 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 12992876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).