N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H25N5O2S — CID 45178988

IUPACN-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC1CC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C16H25N5O2S/c1-20-11-17-19-16(20)24-10-14(22)18-13-7-15(23)21(9-13)8-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3,(H,18,22)
InChIKeyMQAOEYDOCJOEPH-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.20
Rot. Bonds6

About N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 45178988) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID45178988
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC1CC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C16H25N5O2S/c1-20-11-17-19-16(20)24-10-14(22)18-13-7-15(23)21(9-13)8-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3,(H,18,22)
InChIKeyMQAOEYDOCJOEPH-UHFFFAOYSA-N
XLogP1.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylcyclohexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16329958
N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 45182272
2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide
CID 45930200
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]cyclohexanecarboxamide
CID 140278778
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515024
N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515026
N-[(1S,2S)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515028
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515031
N-(cyclohexylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4814605
N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4827772
(2S)-N-(cyclohexylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514155
(2R)-N-(cyclohexylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514156

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 45178988) is N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NC1CC(=O)N(CC2CCCCC2)C1.
What is the InChIKey of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MQAOEYDOCJOEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-20-11-17-19-16(20)24-10-14(22)18-13-7-15(23)21(9-13)8-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3,(H,18,22).
What are the key properties of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 351.48 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 45178988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).