(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

C21H24N4O3 — CID 125156301

IUPAC(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)Nc2ccc3c(c2)OCC(=O)N3)[C@@H](C)C1
InChIInChI=1S/C21H24N4O3/c1-14-5-3-4-6-18(14)24-9-10-25(15(2)12-24)21(27)22-16-7-8-17-19(11-16)28-13-20(26)23-17/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyBTJKAICPBMMEGL-HNNXBMFYSA-N
MW380.45 g/mol
LogP3.07
Rot. Bonds2

About (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide (PubChem CID 125156301) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
PubChem CID125156301
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)Nc2ccc3c(c2)OCC(=O)N3)[C@@H](C)C1
InChIInChI=1S/C21H24N4O3/c1-14-5-3-4-6-18(14)24-9-10-25(15(2)12-24)21(27)22-16-7-8-17-19(11-16)28-13-20(26)23-17/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyBTJKAICPBMMEGL-HNNXBMFYSA-N
XLogP3.07
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
CID 126443130
1-[1-(2-methylphenyl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893226
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
CID 97456253
[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 70709461
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 78893189
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
N-(4-carbamoyl-3-fluorophenyl)-4-(2-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 119046286
1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide
CID 46979085
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
4-methyl-2-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1-(2-phenylethyl)pyridine-3-carboxamide
CID 172671910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide (CID 125156301) is (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide is Cc1ccccc1N1CCN(C(=O)Nc2ccc3c(c2)OCC(=O)N3)[C@@H](C)C1.
What is the InChIKey of (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide?
The InChIKey is BTJKAICPBMMEGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-5-3-4-6-18(14)24-9-10-25(15(2)12-24)21(27)22-16-7-8-17-19(11-16)28-13-20(26)23-17/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,22,27)(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide?
(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide is sourced from PubChem (CID 125156301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).