(3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one

C17H29N5O2 — CID 97454736

IUPAC(3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCNC(=O)[C@@H]1Cc1nc(C2CCCC2)nn1CCO
InChIInChI=1S/C17H29N5O2/c1-12(2)21-8-7-18-17(24)14(21)11-15-19-16(13-5-3-4-6-13)20-22(15)9-10-23/h12-14,23H,3-11H2,1-2H3,(H,18,24)/t14-/m0/s1
InChIKeyUBOIIFPEGPVIHT-AWEZNQCLSA-N
MW335.45 g/mol
LogP0.68
Rot. Bonds6

About (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one

(3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one (PubChem CID 97454736) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one
PubChem CID97454736
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCNC(=O)[C@@H]1Cc1nc(C2CCCC2)nn1CCO
InChIInChI=1S/C17H29N5O2/c1-12(2)21-8-7-18-17(24)14(21)11-15-19-16(13-5-3-4-6-13)20-22(15)9-10-23/h12-14,23H,3-11H2,1-2H3,(H,18,24)/t14-/m0/s1
InChIKeyUBOIIFPEGPVIHT-AWEZNQCLSA-N
XLogP0.68
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one?
The IUPAC name of (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one (CID 97454736) is (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one is CC(C)N1CCNC(=O)[C@@H]1Cc1nc(C2CCCC2)nn1CCO.
What is the InChIKey of (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one?
The InChIKey is UBOIIFPEGPVIHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-12(2)21-8-7-18-17(24)14(21)11-15-19-16(13-5-3-4-6-13)20-22(15)9-10-23/h12-14,23H,3-11H2,1-2H3,(H,18,24)/t14-/m0/s1.
What are the key properties of (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one?
(3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one has a molecular weight of 335.45 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 97454736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).