(2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H31N3O5S — CID 92742328

IUPAC(2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-4-29-18-11-9-16(10-12-18)13-24-19(25)14-23(30(3,27)28)15-21(24,2)20(26)22-17-7-5-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,22,26)/t21-/m0/s1
InChIKeyFCXWYXAWTOYKIT-NRFANRHFSA-N
MW437.56 g/mol
LogP1.51
Rot. Bonds7

About (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92742328) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92742328
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-4-29-18-11-9-16(10-12-18)13-24-19(25)14-23(30(3,27)28)15-21(24,2)20(26)22-17-7-5-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,22,26)/t21-/m0/s1
InChIKeyFCXWYXAWTOYKIT-NRFANRHFSA-N
XLogP1.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-cyclooctyl-1-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705624
N-cyclooctyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 20968052
(2S)-N-cyclopentyl-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742272
(2S)-N-benzyl-1-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722273
(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92742145
(2S)-N-cyclopentyl-1-(2-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742296
(2S)-N-cyclopentyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742270
N-cycloheptyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275608
methyl 6-(cycloheptylcarbamoyl)-5-[(4-ethoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279195
(11S)-N-cycloheptyl-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737401
N-cyclooctyl-1-(2-methoxy-5-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909301
(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739843

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92742328) is (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is FCXWYXAWTOYKIT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-4-29-18-11-9-16(10-12-18)13-24-19(25)14-23(30(3,27)28)15-21(24,2)20(26)22-17-7-5-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,22,26)/t21-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92742328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).