N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide

C27H31N5O3S — CID 144835934

IUPACN-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccccc1SNC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C27H31N5O3S/c1-19-10-8-9-13-24(19)36-30-26(34)29-23(18-20-11-6-5-7-12-20)25(33)32(4)22-16-14-21(15-17-22)28-27(35)31(2)3/h5-17,23H,18H2,1-4H3,(H,28,35)(H2,29,30,34)
InChIKeyHQEKJWRFAAHBDI-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.67
Rot. Bonds8

About N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide

N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide (PubChem CID 144835934) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide
PubChem CID144835934
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC NameN-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccccc1SNC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C27H31N5O3S/c1-19-10-8-9-13-24(19)36-30-26(34)29-23(18-20-11-6-5-7-12-20)25(33)32(4)22-16-14-21(15-17-22)28-27(35)31(2)3/h5-17,23H,18H2,1-4H3,(H,28,35)(H2,29,30,34)
InChIKeyHQEKJWRFAAHBDI-UHFFFAOYSA-N
XLogP4.67
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide
CID 144836008
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
(2S)-N-methyl-N,3-diphenyl-2-[[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 71596203
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide (CID 144835934) is N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide is Cc1ccccc1SNC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccc(NC(=O)N(C)C)cc1.
What is the InChIKey of N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide?
The InChIKey is HQEKJWRFAAHBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-19-10-8-9-13-24(19)36-30-26(34)29-23(18-20-11-6-5-7-12-20)25(33)32(4)22-16-14-21(15-17-22)28-27(35)31(2)3/h5-17,23H,18H2,1-4H3,(H,28,35)(H2,29,30,34).
What are the key properties of N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide?
N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 505.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylcarbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfanylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 144835934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).