(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

C17H22N4O3 — CID 99825783

IUPAC(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CCNC(=O)[C@@H]3CC(C)C)ccc2o1
InChIInChI=1S/C17H22N4O3/c1-10(2)8-14-16(22)18-6-7-21(14)17(23)20-12-4-5-15-13(9-12)19-11(3)24-15/h4-5,9-10,14H,6-8H2,1-3H3,(H,18,22)(H,20,23)/t14-/m0/s1
InChIKeyFPCVTLWOBIOJPG-AWEZNQCLSA-N
MW330.39 g/mol
LogP2.51
Rot. Bonds3

About (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (PubChem CID 99825783) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
PubChem CID99825783
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CCNC(=O)[C@@H]3CC(C)C)ccc2o1
InChIInChI=1S/C17H22N4O3/c1-10(2)8-14-16(22)18-6-7-21(14)17(23)20-12-4-5-15-13(9-12)19-11(3)24-15/h4-5,9-10,14H,6-8H2,1-3H3,(H,18,22)(H,20,23)/t14-/m0/s1
InChIKeyFPCVTLWOBIOJPG-AWEZNQCLSA-N
XLogP2.51
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1-methyl-2,3-dihydroindol-6-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99826139
(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99826136
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
2-ethyl-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)morpholine-4-carboxamide
CID 126788335
N-[4-(aminomethyl)phenyl]-2-ethyl-3-oxopiperazine-1-carboxamide
CID 63604915
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
N-(2-methyl-1,3-benzoxazol-5-yl)-2-piperidin-4-ylacetamide;dihydrochloride
CID 119833735
(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
CID 124593890
3-(cyclohexylmethyl)-4-(5-methylfuro[3,2-b]pyridine-2-carbonyl)piperazin-2-one
CID 128862882
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (CID 99825783) is (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is Cc1nc2cc(NC(=O)N3CCNC(=O)[C@@H]3CC(C)C)ccc2o1.
What is the InChIKey of (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is FPCVTLWOBIOJPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10(2)8-14-16(22)18-6-7-21(14)17(23)20-12-4-5-15-13(9-12)19-11(3)24-15/h4-5,9-10,14H,6-8H2,1-3H3,(H,18,22)(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 99825783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).