N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide

C24H24N4O5S — CID 87485103

IUPACN-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide
SMILESC#Cc1ccc(NC(=O)N[C@@]2(n3ccccc3=O)C=CC(NC(=O)CCS(C)(=O)=O)=CC2)cc1
InChIInChI=1S/C24H24N4O5S/c1-3-18-7-9-19(10-8-18)26-23(31)27-24(28-16-5-4-6-22(28)30)14-11-20(12-15-24)25-21(29)13-17-34(2,32)33/h1,4-12,14,16H,13,15,17H2,2H3,(H,25,29)(H2,26,27,31)/t24-/m1/s1
InChIKeyCHIVOPRSRMPRBV-XMMPIXPASA-N
MW480.55 g/mol
LogP1.70
Rot. Bonds7

About N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide

N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide (PubChem CID 87485103) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide
PubChem CID87485103
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC NameN-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide
SMILESC#Cc1ccc(NC(=O)N[C@@]2(n3ccccc3=O)C=CC(NC(=O)CCS(C)(=O)=O)=CC2)cc1
InChIInChI=1S/C24H24N4O5S/c1-3-18-7-9-19(10-8-18)26-23(31)27-24(28-16-5-4-6-22(28)30)14-11-20(12-15-24)25-21(29)13-17-34(2,32)33/h1,4-12,14,16H,13,15,17H2,2H3,(H,25,29)(H2,26,27,31)/t24-/m1/s1
InChIKeyCHIVOPRSRMPRBV-XMMPIXPASA-N
XLogP1.70
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide 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

2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]butanamide
CID 58626513
2-[(4-ethynylphenyl)carbamoylamino]-3-methylsulfonyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide
CID 85435465
2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 58626510
3-methylsulfonyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 134034714
N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
CID 63658851
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[4-(2-oxo-1-pyridinyl)phenyl]pyrazolidine-1,2-dicarboxamide
CID 11247748
N-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-methylsulfonylpropanamide
CID 110609625
3-methylsulfonyl-N-naphthalen-1-ylpropanamide
CID 127504646
N-(4-acetamidophenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86979387
N-(4-butylphenyl)-3-methylsulfonylpropanamide
CID 127504583

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide (CID 87485103) is N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide is C#Cc1ccc(NC(=O)N[C@@]2(n3ccccc3=O)C=CC(NC(=O)CCS(C)(=O)=O)=CC2)cc1.
What is the InChIKey of N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide?
The InChIKey is CHIVOPRSRMPRBV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-3-18-7-9-19(10-8-18)26-23(31)27-24(28-16-5-4-6-22(28)30)14-11-20(12-15-24)25-21(29)13-17-34(2,32)33/h1,4-12,14,16H,13,15,17H2,2H3,(H,25,29)(H2,26,27,31)/t24-/m1/s1.
What are the key properties of N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide?
N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide has a molecular weight of 480.55 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[(4-ethynylphenyl)carbamoylamino]-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 87485103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).