N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide

C30H35N3O2S — CID 42710860

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide
SMILESCN(C)c1ccc(CN(C(=O)CSc2ccccc2)C(Cc2ccccc2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C30H35N3O2S/c1-31(2)26-17-15-25(16-18-26)22-33(29(34)23-36-27-13-7-4-8-14-27)28(21-24-11-5-3-6-12-24)30(35)32-19-9-10-20-32/h3-8,11-18,28H,9-10,19-23H2,1-2H3
InChIKeyWGRNROCBNMRVOI-UHFFFAOYSA-N
MW501.70 g/mol
LogP5.11
Rot. Bonds10

About N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide (PubChem CID 42710860) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide
PubChem CID42710860
Molecular FormulaC30H35N3O2S
Molecular Weight501.70 g/mol
Exact Mass501.24
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide
SMILESCN(C)c1ccc(CN(C(=O)CSc2ccccc2)C(Cc2ccccc2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C30H35N3O2S/c1-31(2)26-17-15-25(16-18-26)22-33(29(34)23-36-27-13-7-4-8-14-27)28(21-24-11-5-3-6-12-24)30(35)32-19-9-10-20-32/h3-8,11-18,28H,9-10,19-23H2,1-2H3
InChIKeyWGRNROCBNMRVOI-UHFFFAOYSA-N
XLogP5.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-methyl-3-phenylpropanamide
CID 132947663
N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide
CID 42725308
2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132614152
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
CID 100727213
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192341
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
CID 100522229
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133248846
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide (CID 42710860) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide is CN(C)c1ccc(CN(C(=O)CSc2ccccc2)C(Cc2ccccc2)C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
The InChIKey is WGRNROCBNMRVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-31(2)26-17-15-25(16-18-26)22-33(29(34)23-36-27-13-7-4-8-14-27)28(21-24-11-5-3-6-12-24)30(35)32-19-9-10-20-32/h3-8,11-18,28H,9-10,19-23H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide has a molecular weight of 501.70 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 42710860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).