5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide

C21H22N4O3S — CID 128991701

IUPAC5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1C1CCCN(C(=O)c2cccc(OCc3cccs3)c2)C1
InChIInChI=1S/C21H22N4O3S/c22-20(26)18-11-23-24-19(18)15-5-2-8-25(12-15)21(27)14-4-1-6-16(10-14)28-13-17-7-3-9-29-17/h1,3-4,6-7,9-11,15H,2,5,8,12-13H2,(H2,22,26)(H,23,24)
InChIKeyKSUWGZUTPITPPZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.17
Rot. Bonds6

About 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide

5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 128991701) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID128991701
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1C1CCCN(C(=O)c2cccc(OCc3cccs3)c2)C1
InChIInChI=1S/C21H22N4O3S/c22-20(26)18-11-23-24-19(18)15-5-2-8-25(12-15)21(27)14-4-1-6-16(10-14)28-13-17-7-3-9-29-17/h1,3-4,6-7,9-11,15H,2,5,8,12-13H2,(H2,22,26)(H,23,24)
InChIKeyKSUWGZUTPITPPZ-UHFFFAOYSA-N
XLogP3.17
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide (CID 128991701) is 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide is NC(=O)c1cn[nH]c1C1CCCN(C(=O)c2cccc(OCc3cccs3)c2)C1.
What is the InChIKey of 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is KSUWGZUTPITPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c22-20(26)18-11-23-24-19(18)15-5-2-8-25(12-15)21(27)14-4-1-6-16(10-14)28-13-17-7-3-9-29-17/h1,3-4,6-7,9-11,15H,2,5,8,12-13H2,(H2,22,26)(H,23,24).
What are the key properties of 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide?
5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 128991701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).