(3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one

C12H20N4O2 — CID 95157382

IUPAC(3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C12H20N4O2/c1-8-10(17)13-5-6-16(8)7-9-14-15-11(18-9)12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)/t8-/m0/s1
InChIKeyXGNVYBOVWUJOIX-QMMMGPOBSA-N
MW252.32 g/mol
LogP0.69
Rot. Bonds2

About (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one

(3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one (PubChem CID 95157382) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one
PubChem CID95157382
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C12H20N4O2/c1-8-10(17)13-5-6-16(8)7-9-14-15-11(18-9)12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)/t8-/m0/s1
InChIKeyXGNVYBOVWUJOIX-QMMMGPOBSA-N
XLogP0.69
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one (CID 95157382) is (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)NCCN1Cc1nnc(C(C)(C)C)o1.
What is the InChIKey of (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one?
The InChIKey is XGNVYBOVWUJOIX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8-10(17)13-5-6-16(8)7-9-14-15-11(18-9)12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)/t8-/m0/s1.
What are the key properties of (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one?
(3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one has a molecular weight of 252.32 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 95157382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).