1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea

C24H28N4O2S — CID 68954724

IUPAC1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea
SMILESCSc1ccc(NC(=O)NC(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H28N4O2S/c1-16(2)26-24(30)27-20-8-9-22(31-3)21(14-20)23(29)28-12-10-19(11-13-28)18-6-4-17(15-25)5-7-18/h4-9,14,16,19H,10-13H2,1-3H3,(H2,26,27,30)
InChIKeyCLZSJCDBZOWKNR-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.83
Rot. Bonds5

About 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea

1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea (PubChem CID 68954724) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea
PubChem CID68954724
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea
SMILESCSc1ccc(NC(=O)NC(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H28N4O2S/c1-16(2)26-24(30)27-20-8-9-22(31-3)21(14-20)23(29)28-12-10-19(11-13-28)18-6-4-17(15-25)5-7-18/h4-9,14,16,19H,10-13H2,1-3H3,(H2,26,27,30)
InChIKeyCLZSJCDBZOWKNR-UHFFFAOYSA-N
XLogP4.83
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea 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-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate
CID 24988178
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 25132035
4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile
CID 174712624
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]pentane-2-sulfonamide
CID 25152125
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
2-methylpropyl N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 24987425
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
CID 25152126
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-1-methylpyrazol-5-yl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 70907738
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 25152522
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
CID 143698584

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea (CID 68954724) is 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea is CSc1ccc(NC(=O)NC(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea?
The InChIKey is CLZSJCDBZOWKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16(2)26-24(30)27-20-8-9-22(31-3)21(14-20)23(29)28-12-10-19(11-13-28)18-6-4-17(15-25)5-7-18/h4-9,14,16,19H,10-13H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea?
1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea has a molecular weight of 436.58 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea is sourced from PubChem (CID 68954724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).