N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C25H28N4O2S — CID 24685074

IUPACN-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCCCC2c2cccn2C)cs1
InChIInChI=1S/C25H28N4O2S/c1-19(30)29(21-10-5-3-6-11-21)25-26-20(18-32-25)14-15-24(31)28-17-8-4-7-12-23(28)22-13-9-16-27(22)2/h3,5-6,9-11,13-16,18,23H,4,7-8,12,17H2,1-2H3/b15-14+
InChIKeyBIPNHVKHQNASEZ-CCEZHUSRSA-N
MW448.59 g/mol
LogP5.32
Rot. Bonds5

About N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 24685074) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID24685074
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCCCC2c2cccn2C)cs1
InChIInChI=1S/C25H28N4O2S/c1-19(30)29(21-10-5-3-6-11-21)25-26-20(18-32-25)14-15-24(31)28-17-8-4-7-12-23(28)22-13-9-16-27(22)2/h3,5-6,9-11,13-16,18,23H,4,7-8,12,17H2,1-2H3/b15-14+
InChIKeyBIPNHVKHQNASEZ-CCEZHUSRSA-N
XLogP5.32
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide 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-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4875753
N-[4-[(E)-3-(4-cyclopentylpiperazin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 55591757
N-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 26244284
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-piperidin-1-ylprop-2-enamide
CID 9271884
N-[4-[(E)-3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24504476
(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
CID 9108212
N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 55803905
N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8975018
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
(2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one
CID 129424037
N-[4-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8685219
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
CID 71890280

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 24685074) is N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCCCC2c2cccn2C)cs1.
What is the InChIKey of N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is BIPNHVKHQNASEZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-19(30)29(21-10-5-3-6-11-21)25-26-20(18-32-25)14-15-24(31)28-17-8-4-7-12-23(28)22-13-9-16-27(22)2/h3,5-6,9-11,13-16,18,23H,4,7-8,12,17H2,1-2H3/b15-14+.
What are the key properties of N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 448.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 24685074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).