2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide

C17H28N6O2S — CID 95725736

IUPAC2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1CC1CCCCC1)NCCSc1cn[nH]n1
InChIInChI=1S/C17H28N6O2S/c24-15(18-7-9-26-16-11-20-22-21-16)10-14-17(25)19-6-8-23(14)12-13-4-2-1-3-5-13/h11,13-14H,1-10,12H2,(H,18,24)(H,19,25)(H,20,21,22)/t14-/m1/s1
InChIKeyWDQUSPQCVHNIHN-CQSZACIVSA-N
MW380.52 g/mol
LogP0.78
Rot. Bonds8

About 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide

2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide (PubChem CID 95725736) has the molecular formula C17H28N6O2S and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
PubChem CID95725736
Molecular FormulaC17H28N6O2S
Molecular Weight380.52 g/mol
Exact Mass380.20
IUPAC Name2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1CC1CCCCC1)NCCSc1cn[nH]n1
InChIInChI=1S/C17H28N6O2S/c24-15(18-7-9-26-16-11-20-22-21-16)10-14-17(25)19-6-8-23(14)12-13-4-2-1-3-5-13/h11,13-14H,1-10,12H2,(H,18,24)(H,19,25)(H,20,21,22)/t14-/m1/s1
InChIKeyWDQUSPQCVHNIHN-CQSZACIVSA-N
XLogP0.78
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 95722212
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 45226912
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 45216041
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]acetamide
CID 45221880
2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide
CID 95726259
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide
CID 56911291
1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 70733358
2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-yl)ethyl]acetamide
CID 126434045
N-(3-cyclopentylpropyl)-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 42095215
N-(3-cyclopentylpropyl)-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45168373
N-(2-methylsulfanylethyl)-2-[(2R)-3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
CID 26398297
2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide
CID 45172029

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide (CID 95725736) is 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide is O=C(C[C@@H]1C(=O)NCCN1CC1CCCCC1)NCCSc1cn[nH]n1.
What is the InChIKey of 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
The InChIKey is WDQUSPQCVHNIHN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28N6O2S/c24-15(18-7-9-26-16-11-20-22-21-16)10-14-17(25)19-6-8-23(14)12-13-4-2-1-3-5-13/h11,13-14H,1-10,12H2,(H,18,24)(H,19,25)(H,20,21,22)/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide?
2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide has a molecular weight of 380.52 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 95725736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).