1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one

C15H27N5O — CID 164632117

IUPAC1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one
SMILESCC(C)C[C@H]1CN(C)CCN1C(=O)CCc1cn(C)nn1
InChIInChI=1S/C15H27N5O/c1-12(2)9-14-11-18(3)7-8-20(14)15(21)6-5-13-10-19(4)17-16-13/h10,12,14H,5-9,11H2,1-4H3/t14-/m0/s1
InChIKeyINKPSHHGNHFDLO-AWEZNQCLSA-N
MW293.41 g/mol
LogP0.94
Rot. Bonds5

About 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one

1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one (PubChem CID 164632117) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one
PubChem CID164632117
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one
SMILESCC(C)C[C@H]1CN(C)CCN1C(=O)CCc1cn(C)nn1
InChIInChI=1S/C15H27N5O/c1-12(2)9-14-11-18(3)7-8-20(14)15(21)6-5-13-10-19(4)17-16-13/h10,12,14H,5-9,11H2,1-4H3/t14-/m0/s1
InChIKeyINKPSHHGNHFDLO-AWEZNQCLSA-N
XLogP0.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one (CID 164632117) is 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one is CC(C)C[C@H]1CN(C)CCN1C(=O)CCc1cn(C)nn1.
What is the InChIKey of 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one?
The InChIKey is INKPSHHGNHFDLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H27N5O/c1-12(2)9-14-11-18(3)7-8-20(14)15(21)6-5-13-10-19(4)17-16-13/h10,12,14H,5-9,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one?
1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one has a molecular weight of 293.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 164632117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).