N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C18H32N4O5S — CID 20909550

IUPACN-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NC1CCCCCCC1
InChIInChI=1S/C18H32N4O5S/c1-18(13-22(28(3,26)27)12-16(24)21(18)2)17(25)19-11-15(23)20-14-9-7-5-4-6-8-10-14/h14H,4-13H2,1-3H3,(H,19,25)(H,20,23)
InChIKeyZRPKBXONBXHHIV-UHFFFAOYSA-N
MW416.54 g/mol
LogP-0.18
Rot. Bonds5

About N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909550) has the molecular formula C18H32N4O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909550
Molecular FormulaC18H32N4O5S
Molecular Weight416.54 g/mol
Exact Mass416.21
IUPAC NameN-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NC1CCCCCCC1
InChIInChI=1S/C18H32N4O5S/c1-18(13-22(28(3,26)27)12-16(24)21(18)2)17(25)19-11-15(23)20-14-9-7-5-4-6-8-10-14/h14H,4-13H2,1-3H3,(H,19,25)(H,20,23)
InChIKeyZRPKBXONBXHHIV-UHFFFAOYSA-N
XLogP-0.18
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276013
(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742575
N-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276032
N-cycloheptyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909262
(2R)-N-cyclohexyl-1-(2,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742369
(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705624
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-(2-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742296
N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275605
(2R)-1-(4-bromo-3-methylphenyl)-N-cyclohexyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742373
(2S)-N-cycloheptyl-1-(2,5-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705590

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 20909550) is N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NC1CCCCCCC1.
What is the InChIKey of N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is ZRPKBXONBXHHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O5S/c1-18(13-22(28(3,26)27)12-16(24)21(18)2)17(25)19-11-15(23)20-14-9-7-5-4-6-8-10-14/h14H,4-13H2,1-3H3,(H,19,25)(H,20,23).
What are the key properties of N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 416.54 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).