3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C20H21N3O2S — CID 55433025

IUPAC3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)s1
InChIInChI=1S/C20H21N3O2S/c1-14-6-7-16(26-14)8-9-19(24)22-12-10-15(11-13-22)23-18-5-3-2-4-17(18)21-20(23)25/h2-9,15H,10-13H2,1H3,(H,21,25)/b9-8+
InChIKeyQYQJORVPYBZQNC-CMDGGOBGSA-N
MW367.47 g/mol
LogP3.58
Rot. Bonds3

About 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 55433025) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID55433025
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)s1
InChIInChI=1S/C20H21N3O2S/c1-14-6-7-16(26-14)8-9-19(24)22-12-10-15(11-13-22)23-18-5-3-2-4-17(18)21-20(23)25/h2-9,15H,10-13H2,1H3,(H,21,25)/b9-8+
InChIKeyQYQJORVPYBZQNC-CMDGGOBGSA-N
XLogP3.58
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one 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

3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546864
3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178
N-(2-methylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 20605984
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245637
CID 91445374
CID 91445374
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10476701
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
3-[1-(2-bromobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 44756975
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 55433025) is 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(/C=C/C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)s1.
What is the InChIKey of 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QYQJORVPYBZQNC-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-6-7-16(26-14)8-9-19(24)22-12-10-15(11-13-22)23-18-5-3-2-4-17(18)21-20(23)25/h2-9,15H,10-13H2,1H3,(H,21,25)/b9-8+.
What are the key properties of 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 367.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 55433025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).