N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide

C21H19ClN4O2S — CID 1258386

IUPACN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccnc1
InChIInChI=1S/C21H19ClN4O2S/c22-17-13-16(24-20(27)15-3-1-7-23-14-15)5-6-18(17)25-8-10-26(11-9-25)21(28)19-4-2-12-29-19/h1-7,12-14H,8-11H2,(H,24,27)
InChIKeyBXHHWAOVEHCDHF-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.01
Rot. Bonds4

About N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide

N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 1258386) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID1258386
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC NameN-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccnc1
InChIInChI=1S/C21H19ClN4O2S/c22-17-13-16(24-20(27)15-3-1-7-23-14-15)5-6-18(17)25-8-10-26(11-9-25)21(28)19-4-2-12-29-19/h1-7,12-14H,8-11H2,(H,24,27)
InChIKeyBXHHWAOVEHCDHF-UHFFFAOYSA-N
XLogP4.01
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-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-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (CID 1258386) is N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccnc1.
What is the InChIKey of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is BXHHWAOVEHCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-17-13-16(24-20(27)15-3-1-7-23-14-15)5-6-18(17)25-8-10-26(11-9-25)21(28)19-4-2-12-29-19/h1-7,12-14H,8-11H2,(H,24,27).
What are the key properties of N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 1258386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).