N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H27FN4O2S — CID 8580450

IUPACN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C20H27FN4O2S/c1-2-12-24-19(27)22-23-20(24)28-14-18(26)25(17-6-4-3-5-7-17)13-15-8-10-16(21)11-9-15/h8-11,17H,2-7,12-14H2,1H3,(H,22,27)
InChIKeyUDRGHSQDPRGDFB-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.57
Rot. Bonds8

About N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8580450) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8580450
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C20H27FN4O2S/c1-2-12-24-19(27)22-23-20(24)28-14-18(26)25(17-6-4-3-5-7-17)13-15-8-10-16(21)11-9-15/h8-11,17H,2-7,12-14H2,1H3,(H,22,27)
InChIKeyUDRGHSQDPRGDFB-UHFFFAOYSA-N
XLogP3.57
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8580450) is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n[nH]c1=O.
What is the InChIKey of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UDRGHSQDPRGDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-2-12-24-19(27)22-23-20(24)28-14-18(26)25(17-6-4-3-5-7-17)13-15-8-10-16(21)11-9-15/h8-11,17H,2-7,12-14H2,1H3,(H,22,27).
What are the key properties of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 406.53 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8580450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).