2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide

C16H29N3O2S — CID 45231220

IUPAC2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCNC(=O)CC1C(=O)NCCN1CC1CCCCC1
InChIInChI=1S/C16H29N3O2S/c1-22-10-8-17-15(20)11-14-16(21)18-7-9-19(14)12-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)
InChIKeyYBLDHOJOGGSINC-UHFFFAOYSA-N
MW327.49 g/mol
LogP1.24
Rot. Bonds7

About 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide

2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide (PubChem CID 45231220) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide
PubChem CID45231220
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCNC(=O)CC1C(=O)NCCN1CC1CCCCC1
InChIInChI=1S/C16H29N3O2S/c1-22-10-8-17-15(20)11-14-16(21)18-7-9-19(14)12-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)
InChIKeyYBLDHOJOGGSINC-UHFFFAOYSA-N
XLogP1.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide?
The IUPAC name of 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide (CID 45231220) is 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide?
The canonical SMILES for 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide is CSCCNC(=O)CC1C(=O)NCCN1CC1CCCCC1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide?
The InChIKey is YBLDHOJOGGSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-22-10-8-17-15(20)11-14-16(21)18-7-9-19(14)12-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide?
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide has a molecular weight of 327.49 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-methylsulfanylethyl)acetamide is sourced from PubChem (CID 45231220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).