N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C20H21N3O4S — CID 5442639

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCN1CCN(C(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S/c1-22-6-8-23(9-7-22)20(25)15(21-19(24)18-3-2-10-28-18)11-14-4-5-16-17(12-14)27-13-26-16/h2-5,10-12H,6-9,13H2,1H3,(H,21,24)/b15-11+
InChIKeySYLRNXYWEXZSKW-RVDMUPIBSA-N
MW399.47 g/mol
LogP2.02
Rot. Bonds4

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5442639) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5442639
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCN1CCN(C(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S/c1-22-6-8-23(9-7-22)20(25)15(21-19(24)18-3-2-10-28-18)11-14-4-5-16-17(12-14)27-13-26-16/h2-5,10-12H,6-9,13H2,1H3,(H,21,24)/b15-11+
InChIKeySYLRNXYWEXZSKW-RVDMUPIBSA-N
XLogP2.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 5442639) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is CN1CCN(C(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is SYLRNXYWEXZSKW-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-22-6-8-23(9-7-22)20(25)15(21-19(24)18-3-2-10-28-18)11-14-4-5-16-17(12-14)27-13-26-16/h2-5,10-12H,6-9,13H2,1H3,(H,21,24)/b15-11+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5442639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).