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

C16H25N5O2S — CID 45182272

IUPACN-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC1CC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C16H25N5O2S/c1-20-11-17-19-16(20)24-10-14(22)18-12-8-15(23)21(9-12)13-6-4-2-3-5-7-13/h11-13H,2-10H2,1H3,(H,18,22)
InChIKeyQURLNXIBXOQOFT-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.35
Rot. Bonds5

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

N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 45182272) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID45182272
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC1CC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C16H25N5O2S/c1-20-11-17-19-16(20)24-10-14(22)18-12-8-15(23)21(9-12)13-6-4-2-3-5-7-13/h11-13H,2-10H2,1H3,(H,18,22)
InChIKeyQURLNXIBXOQOFT-UHFFFAOYSA-N
XLogP1.35
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2352744
N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 45178988
N-cycloheptyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819258
(2S)-N-cycloheptyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8236313
(2R)-N-cycloheptyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8236314
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylpropanamide
CID 8949306
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylpropanamide
CID 8949311
(2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977901
(2R)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977905
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9378482
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9379454
(1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
CID 10730539

Frequently Asked Questions

What is the IUPAC name of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 45182272) is N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NC1CC(=O)N(C2CCCCCC2)C1.
What is the InChIKey of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QURLNXIBXOQOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-20-11-17-19-16(20)24-10-14(22)18-12-8-15(23)21(9-12)13-6-4-2-3-5-7-13/h11-13H,2-10H2,1H3,(H,18,22).
What are the key properties of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-cycloheptyl-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 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 45182272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).