5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide

C17H21N5O3 — CID 124753780

IUPAC5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cccc(CN2CCN(Cc3nc(C(N)=O)no3)[C@@H](C)C2=O)c1
InChIInChI=1S/C17H21N5O3/c1-11-4-3-5-13(8-11)9-22-7-6-21(12(2)17(22)24)10-14-19-16(15(18)23)20-25-14/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,18,23)/t12-/m0/s1
InChIKeyMPUPQJHTQVOCFL-LBPRGKRZSA-N
MW343.39 g/mol
LogP0.71
Rot. Bonds5

About 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 124753780) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID124753780
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cccc(CN2CCN(Cc3nc(C(N)=O)no3)[C@@H](C)C2=O)c1
InChIInChI=1S/C17H21N5O3/c1-11-4-3-5-13(8-11)9-22-7-6-21(12(2)17(22)24)10-14-19-16(15(18)23)20-25-14/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,18,23)/t12-/m0/s1
InChIKeyMPUPQJHTQVOCFL-LBPRGKRZSA-N
XLogP0.71
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]-N-pyridin-3-ylpropanamide
CID 124749511
(3R)-4-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 99928517
4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
CID 154891465
3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one
CID 46998864
(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126428979
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078790
N-(cyclohexylmethyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 119065622
3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 122033180
(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
CID 10658150
3-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 143494865
(2R)-N-(2,3-difluorophenyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 125174412
(3R)-1-(3-bromophenyl)-3-methyl-4-[(3-methylphenyl)methyl]piperazin-2-one
CID 93322462

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 124753780) is 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cccc(CN2CCN(Cc3nc(C(N)=O)no3)[C@@H](C)C2=O)c1.
What is the InChIKey of 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is MPUPQJHTQVOCFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11-4-3-5-13(8-11)9-22-7-6-21(12(2)17(22)24)10-14-19-16(15(18)23)20-25-14/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,18,23)/t12-/m0/s1.
What are the key properties of 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 124753780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).