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

C23H23FN4O3S — CID 46084332

IUPAC2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(c3ncccc3C(=O)NCc3cccs3)CC2)cc1F
InChIInChI=1S/C23H23FN4O3S/c1-31-20-7-6-16(14-19(20)24)23(30)28-11-9-27(10-12-28)21-18(5-2-8-25-21)22(29)26-15-17-4-3-13-32-17/h2-8,13-14H,9-12,15H2,1H3,(H,26,29)
InChIKeyMXZKIRJTYADFJZ-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.18
Rot. Bonds6

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

2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 46084332) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID46084332
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(c3ncccc3C(=O)NCc3cccs3)CC2)cc1F
InChIInChI=1S/C23H23FN4O3S/c1-31-20-7-6-16(14-19(20)24)23(30)28-11-9-27(10-12-28)21-18(5-2-8-25-21)22(29)26-15-17-4-3-13-32-17/h2-8,13-14H,9-12,15H2,1H3,(H,26,29)
InChIKeyMXZKIRJTYADFJZ-UHFFFAOYSA-N
XLogP3.18
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 46084332) is 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is COc1ccc(C(=O)N2CCN(c3ncccc3C(=O)NCc3cccs3)CC2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is MXZKIRJTYADFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-31-20-7-6-16(14-19(20)24)23(30)28-11-9-27(10-12-28)21-18(5-2-8-25-21)22(29)26-15-17-4-3-13-32-17/h2-8,13-14H,9-12,15H2,1H3,(H,26,29).
What are the key properties of 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46084332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).