5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide

C20H21ClN4O3S — CID 18440691

IUPAC5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1CN(CCC(=O)N1CCNCC1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C20H21ClN4O3S/c21-17-5-4-16(29-17)19(27)23-15-3-1-2-13-14(15)12-25(20(13)28)9-6-18(26)24-10-7-22-8-11-24/h1-5,22H,6-12H2,(H,23,27)
InChIKeyLDZYSUBCDGCWOD-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.43
Rot. Bonds5

About 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 18440691) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID18440691
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1CN(CCC(=O)N1CCNCC1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C20H21ClN4O3S/c21-17-5-4-16(29-17)19(27)23-15-3-1-2-13-14(15)12-25(20(13)28)9-6-18(26)24-10-7-22-8-11-24/h1-5,22H,6-12H2,(H,23,27)
InChIKeyLDZYSUBCDGCWOD-UHFFFAOYSA-N
XLogP2.43
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-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 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 18440691) is 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1CN(CCC(=O)N1CCNCC1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is LDZYSUBCDGCWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-17-5-4-16(29-17)19(27)23-15-3-1-2-13-14(15)12-25(20(13)28)9-6-18(26)24-10-7-22-8-11-24/h1-5,22H,6-12H2,(H,23,27).
What are the key properties of 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 432.93 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 18440691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).