(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C17H28N6O2 — CID 129426851

IUPAC(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)N2CCCC[C@H]2Cn2cncn2)CC1
InChIInChI=1S/C17H28N6O2/c1-14(17(25)21-9-7-20(8-10-21)15(2)24)23-6-4-3-5-16(23)11-22-13-18-12-19-22/h12-14,16H,3-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyYTXCAZSOJPXGHT-HOCLYGCPSA-N
MW348.45 g/mol
LogP0.21
Rot. Bonds4

About (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 129426851) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID129426851
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)N2CCCC[C@H]2Cn2cncn2)CC1
InChIInChI=1S/C17H28N6O2/c1-14(17(25)21-9-7-20(8-10-21)15(2)24)23-6-4-3-5-16(23)11-22-13-18-12-19-22/h12-14,16H,3-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyYTXCAZSOJPXGHT-HOCLYGCPSA-N
XLogP0.21
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 129426851) is (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is CC(=O)N1CCN(C(=O)[C@H](C)N2CCCC[C@H]2Cn2cncn2)CC1.
What is the InChIKey of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YTXCAZSOJPXGHT-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-14(17(25)21-9-7-20(8-10-21)15(2)24)23-6-4-3-5-16(23)11-22-13-18-12-19-22/h12-14,16H,3-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 348.45 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 129426851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).