N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H27FN4O2S — CID 17400402

IUPACN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C24H27FN4O2S/c1-31-22-10-6-5-9-21(22)29-17-26-27-24(29)32-16-23(30)28(20-7-3-2-4-8-20)15-18-11-13-19(25)14-12-18/h5-6,9-14,17,20H,2-4,7-8,15-16H2,1H3
InChIKeyCYKSYIRRIKIYEM-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.87
Rot. Bonds8

About N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17400402) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17400402
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C24H27FN4O2S/c1-31-22-10-6-5-9-21(22)29-17-26-27-24(29)32-16-23(30)28(20-7-3-2-4-8-20)15-18-11-13-19(25)14-12-18/h5-6,9-14,17,20H,2-4,7-8,15-16H2,1H3
InChIKeyCYKSYIRRIKIYEM-UHFFFAOYSA-N
XLogP4.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17400402) is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CYKSYIRRIKIYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-31-22-10-6-5-9-21(22)29-17-26-27-24(29)32-16-23(30)28(20-7-3-2-4-8-20)15-18-11-13-19(25)14-12-18/h5-6,9-14,17,20H,2-4,7-8,15-16H2,1H3.
What are the key properties of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17400402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).