7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

C15H19N3O3 — CID 164629852

IUPAC7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESCCN1CCN(C(=O)c2cccc3[nH]c(=O)oc23)[C@@H](C)C1
InChIInChI=1S/C15H19N3O3/c1-3-17-7-8-18(10(2)9-17)14(19)11-5-4-6-12-13(11)21-15(20)16-12/h4-6,10H,3,7-9H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeyQTWGISOSEVAUFB-JTQLQIEISA-N
MW289.33 g/mol
LogP1.29
Rot. Bonds2

About 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 164629852) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID164629852
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESCCN1CCN(C(=O)c2cccc3[nH]c(=O)oc23)[C@@H](C)C1
InChIInChI=1S/C15H19N3O3/c1-3-17-7-8-18(10(2)9-17)14(19)11-5-4-6-12-13(11)21-15(20)16-12/h4-6,10H,3,7-9H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeyQTWGISOSEVAUFB-JTQLQIEISA-N
XLogP1.29
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 164629852) is 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is CCN1CCN(C(=O)c2cccc3[nH]c(=O)oc23)[C@@H](C)C1.
What is the InChIKey of 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is QTWGISOSEVAUFB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-17-7-8-18(10(2)9-17)14(19)11-5-4-6-12-13(11)21-15(20)16-12/h4-6,10H,3,7-9H2,1-2H3,(H,16,20)/t10-/m0/s1.
What are the key properties of 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 289.33 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-4-ethyl-2-methylpiperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 164629852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).