1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone

C16H22N4OS — CID 50963177

IUPAC1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)Cc2cc(-c3cccs3)n[nH]2)CC1
InChIInChI=1S/C16H22N4OS/c1-12(21)20-7-5-14(6-8-20)19(2)11-13-10-15(18-17-13)16-4-3-9-22-16/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,17,18)
InChIKeyDHHOXSBQWSEEMW-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.58
Rot. Bonds4

About 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone

1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone (PubChem CID 50963177) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone
PubChem CID50963177
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)Cc2cc(-c3cccs3)n[nH]2)CC1
InChIInChI=1S/C16H22N4OS/c1-12(21)20-7-5-14(6-8-20)19(2)11-13-10-15(18-17-13)16-4-3-9-22-16/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,17,18)
InChIKeyDHHOXSBQWSEEMW-UHFFFAOYSA-N
XLogP2.58
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone (CID 50963177) is 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N(C)Cc2cc(-c3cccs3)n[nH]2)CC1.
What is the InChIKey of 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone?
The InChIKey is DHHOXSBQWSEEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12(21)20-7-5-14(6-8-20)19(2)11-13-10-15(18-17-13)16-4-3-9-22-16/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone?
1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone has a molecular weight of 318.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 50963177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).