2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C22H21ClN4O2S — CID 46084274

IUPAC2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClN4O2S/c23-17-5-1-4-16(14-17)22(29)27-11-9-26(10-12-27)20-19(7-2-8-24-20)21(28)25-15-18-6-3-13-30-18/h1-8,13-14H,9-12,15H2,(H,25,28)
InChIKeyFAPGCBJOOUCGIV-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.69
Rot. Bonds5

About 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 46084274) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID46084274
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClN4O2S/c23-17-5-1-4-16(14-17)22(29)27-11-9-26(10-12-27)20-19(7-2-8-24-20)21(28)25-15-18-6-3-13-30-18/h1-8,13-14H,9-12,15H2,(H,25,28)
InChIKeyFAPGCBJOOUCGIV-UHFFFAOYSA-N
XLogP3.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 46084274) is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is FAPGCBJOOUCGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c23-17-5-1-4-16(14-17)22(29)27-11-9-26(10-12-27)20-19(7-2-8-24-20)21(28)25-15-18-6-3-13-30-18/h1-8,13-14H,9-12,15H2,(H,25,28).
What are the key properties of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46084274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).