2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C26H23ClN4O2S2 — CID 46084586

IUPAC2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2ccc(-c3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C26H23ClN4O2S2/c27-19-5-1-4-18(16-19)22-8-9-23(35-22)26(33)31-13-11-30(12-14-31)24-21(7-2-10-28-24)25(32)29-17-20-6-3-15-34-20/h1-10,15-16H,11-14,17H2,(H,29,32)
InChIKeyBLOBYGWXYHSSNC-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.42
Rot. Bonds6

About 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 46084586) has the molecular formula C26H23ClN4O2S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID46084586
Molecular FormulaC26H23ClN4O2S2
Molecular Weight523.08 g/mol
Exact Mass522.10
IUPAC Name2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2ccc(-c3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C26H23ClN4O2S2/c27-19-5-1-4-18(16-19)22-8-9-23(35-22)26(33)31-13-11-30(12-14-31)24-21(7-2-10-28-24)25(32)29-17-20-6-3-15-34-20/h1-10,15-16H,11-14,17H2,(H,29,32)
InChIKeyBLOBYGWXYHSSNC-UHFFFAOYSA-N
XLogP5.42
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 46084586) is 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2ccc(-c3cccc(Cl)c3)s2)CC1.
What is the InChIKey of 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is BLOBYGWXYHSSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S2/c27-19-5-1-4-18(16-19)22-8-9-23(35-22)26(33)31-13-11-30(12-14-31)24-21(7-2-10-28-24)25(32)29-17-20-6-3-15-34-20/h1-10,15-16H,11-14,17H2,(H,29,32).
What are the key properties of 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 523.08 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46084586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).