(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C22H32N4O5S — CID 92722106

IUPAC(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC(=O)Nc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-16(27)23-18-10-12-19(13-11-18)26-20(28)14-25(32(3,30)31)15-22(26,2)21(29)24-17-8-6-4-5-7-9-17/h10-13,17H,4-9,14-15H2,1-3H3,(H,23,27)(H,24,29)/t22-/m1/s1
InChIKeyZYLVRJOWHVTMGM-JOCHJYFZSA-N
MW464.59 g/mol
LogP1.85
Rot. Bonds5

About (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722106) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722106
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC(=O)Nc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-16(27)23-18-10-12-19(13-11-18)26-20(28)14-25(32(3,30)31)15-22(26,2)21(29)24-17-8-6-4-5-7-9-17/h10-13,17H,4-9,14-15H2,1-3H3,(H,23,27)(H,24,29)/t22-/m1/s1
InChIKeyZYLVRJOWHVTMGM-JOCHJYFZSA-N
XLogP1.85
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetamidophenyl)-N-cyclohexyl-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 11397430
N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909285
N-cycloheptyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909256
(2S)-N-cyclopentyl-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742272
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742373
N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909268
(2R)-1-(3-chloro-4-methylphenyl)-N-cyclopentyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742313
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822
N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 46275632
N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275608
(2S)-N-cyclopentyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742270

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722106) is (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CC(=O)Nc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is ZYLVRJOWHVTMGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-16(27)23-18-10-12-19(13-11-18)26-20(28)14-25(32(3,30)31)15-22(26,2)21(29)24-17-8-6-4-5-7-9-17/h10-13,17H,4-9,14-15H2,1-3H3,(H,23,27)(H,24,29)/t22-/m1/s1.
What are the key properties of (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).