N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C25H26N4O2S — CID 55497099

IUPACN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-28-18-15-26-25(28)32-22-10-8-21(9-11-22)27-24(31)20-13-16-29(17-14-20)23(30)12-7-19-5-3-2-4-6-19/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,27,31)/b12-7+
InChIKeyIKONFLPDGYNVOB-KPKJPENVSA-N
MW446.58 g/mol
LogP4.46
Rot. Bonds6

About N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 55497099) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID55497099
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-28-18-15-26-25(28)32-22-10-8-21(9-11-22)27-24(31)20-13-16-29(17-14-20)23(30)12-7-19-5-3-2-4-6-19/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,27,31)/b12-7+
InChIKeyIKONFLPDGYNVOB-KPKJPENVSA-N
XLogP4.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide 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

1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide
CID 55721837
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394
3-amino-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119698990
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665
N-[6-(2-methoxyethoxy)-3-pyridinyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 43069850
propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate
CID 26199089
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361387

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 55497099) is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is Cn1ccnc1Sc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is IKONFLPDGYNVOB-KPKJPENVSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-28-18-15-26-25(28)32-22-10-8-21(9-11-22)27-24(31)20-13-16-29(17-14-20)23(30)12-7-19-5-3-2-4-6-19/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,27,31)/b12-7+.
What are the key properties of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55497099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).