N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H31N3O5S — CID 46275608

IUPACN-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C21H31N3O5S/c1-21(20(26)22-16-9-6-4-5-7-10-16)15-23(30(3,27)28)14-19(25)24(21)17-11-8-12-18(13-17)29-2/h8,11-13,16H,4-7,9-10,14-15H2,1-3H3,(H,22,26)
InChIKeyJDNVKINTFURXPS-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.90
Rot. Bonds5

About N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275608) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275608
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC NameN-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C21H31N3O5S/c1-21(20(26)22-16-9-6-4-5-7-10-16)15-23(30(3,27)28)14-19(25)24(21)17-11-8-12-18(13-17)29-2/h8,11-13,16H,4-7,9-10,14-15H2,1-3H3,(H,22,26)
InChIKeyJDNVKINTFURXPS-UHFFFAOYSA-N
XLogP1.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclopentyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742270
(2S)-N-cyclopentyl-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742272
N-cyclooctyl-1-(3,4-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909268
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
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
(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742373
N-cyclooctyl-1-(2-methoxy-5-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909301
(2R)-1-(3-chloro-4-methylphenyl)-N-cyclopentyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742313
(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722106
(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92689339
(2S)-N-cyclohexyl-1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92742423

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275608) is N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1cccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCCCC2)c1.
What is the InChIKey of N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is JDNVKINTFURXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-21(20(26)22-16-9-6-4-5-7-10-16)15-23(30(3,27)28)14-19(25)24(21)17-11-8-12-18(13-17)29-2/h8,11-13,16H,4-7,9-10,14-15H2,1-3H3,(H,22,26).
What are the key properties of N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).