2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one

C16H26N4OS — CID 18141273

IUPAC2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)Sc2n[nH]c(C3CCCC3)n2)CC1
InChIInChI=1S/C16H26N4OS/c1-11-7-9-20(10-8-11)15(21)12(2)22-16-17-14(18-19-16)13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,17,18,19)
InChIKeyAWPZUPJUAZRQDH-UHFFFAOYSA-N
MW322.48 g/mol
LogP3.20
Rot. Bonds4

About 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one

2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 18141273) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID18141273
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)Sc2n[nH]c(C3CCCC3)n2)CC1
InChIInChI=1S/C16H26N4OS/c1-11-7-9-20(10-8-11)15(21)12(2)22-16-17-14(18-19-16)13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,17,18,19)
InChIKeyAWPZUPJUAZRQDH-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 18141273) is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)C(C)Sc2n[nH]c(C3CCCC3)n2)CC1.
What is the InChIKey of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is AWPZUPJUAZRQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-11-7-9-20(10-8-11)15(21)12(2)22-16-17-14(18-19-16)13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 322.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 18141273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).