(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide

C19H23N3O2S — CID 126428979

IUPAC(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1cccc(CN2CCN(C(=O)NCc3cccs3)[C@@H](C)C2=O)c1
InChIInChI=1S/C19H23N3O2S/c1-14-5-3-6-16(11-14)13-21-8-9-22(15(2)18(21)23)19(24)20-12-17-7-4-10-25-17/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyCHKJVLIMWYNGSE-HNNXBMFYSA-N
MW357.48 g/mol
LogP3.00
Rot. Bonds4

About (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide

(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 126428979) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
PubChem CID126428979
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1cccc(CN2CCN(C(=O)NCc3cccs3)[C@@H](C)C2=O)c1
InChIInChI=1S/C19H23N3O2S/c1-14-5-3-6-16(11-14)13-21-8-9-22(15(2)18(21)23)19(24)20-12-17-7-4-10-25-17/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyCHKJVLIMWYNGSE-HNNXBMFYSA-N
XLogP3.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 119065622
(2R)-N-(2,3-difluorophenyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 125174412
3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one
CID 46998864
2-methyl-4-[(4-methylphenyl)methyl]-N-[(2-methyl-4-pyridinyl)methyl]-3-oxopiperazine-1-carboxamide
CID 122556170
4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 29150928
1-[(3-methylphenyl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 5051672
4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
CID 154891465
N-benzyl-2,4-dimethyl-3-oxopiperazine-1-carboxamide
CID 110746863
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
N-[(3-methylphenyl)methyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56730995
5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 124753780
N-[(3-methylphenyl)methyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113004008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide (CID 126428979) is (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide is Cc1cccc(CN2CCN(C(=O)NCc3cccs3)[C@@H](C)C2=O)c1.
What is the InChIKey of (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is CHKJVLIMWYNGSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14-5-3-6-16(11-14)13-21-8-9-22(15(2)18(21)23)19(24)20-12-17-7-4-10-25-17/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 126428979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).