(2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

C16H20N6O2 — CID 94188117

IUPAC(2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
SMILESCCn1cnc(NC(=O)N2CCN(c3ccccc3)C(=O)[C@@H]2C)n1
InChIInChI=1S/C16H20N6O2/c1-3-20-11-17-15(19-20)18-16(24)21-9-10-22(14(23)12(21)2)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,18,19,24)/t12-/m0/s1
InChIKeyFOEACUGCTHIGNV-LBPRGKRZSA-N
MW328.38 g/mol
LogP1.57
Rot. Bonds3

About (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

(2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide (PubChem CID 94188117) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
PubChem CID94188117
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name(2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
SMILESCCn1cnc(NC(=O)N2CCN(c3ccccc3)C(=O)[C@@H]2C)n1
InChIInChI=1S/C16H20N6O2/c1-3-20-11-17-15(19-20)18-16(24)21-9-10-22(14(23)12(21)2)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,18,19,24)/t12-/m0/s1
InChIKeyFOEACUGCTHIGNV-LBPRGKRZSA-N
XLogP1.57
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide (CID 94188117) is (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide is CCn1cnc(NC(=O)N2CCN(c3ccccc3)C(=O)[C@@H]2C)n1.
What is the InChIKey of (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide?
The InChIKey is FOEACUGCTHIGNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-3-20-11-17-15(19-20)18-16(24)21-9-10-22(14(23)12(21)2)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,18,19,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide?
(2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide has a molecular weight of 328.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 94188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).