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

C24H33FN4OS — CID 17407372

IUPACN-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C24H33FN4OS/c1-18-26-27-24(29(18)22-10-6-3-7-11-22)31-17-23(30)28(21-8-4-2-5-9-21)16-19-12-14-20(25)15-13-19/h12-15,21-22H,2-11,16-17H2,1H3
InChIKeyJSQUALWDOQEZRQ-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.68
Rot. Bonds7

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

N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 17407372) has the molecular formula C24H33FN4OS and a molecular weight of 444.62 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID17407372
Molecular FormulaC24H33FN4OS
Molecular Weight444.62 g/mol
Exact Mass444.24
IUPAC NameN-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C24H33FN4OS/c1-18-26-27-24(29(18)22-10-6-3-7-11-22)31-17-23(30)28(21-8-4-2-5-9-21)16-19-12-14-20(25)15-13-19/h12-15,21-22H,2-11,16-17H2,1H3
InChIKeyJSQUALWDOQEZRQ-UHFFFAOYSA-N
XLogP5.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7571638
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17392804
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7571599
4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
CID 16516707
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18129054
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17400402
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(methylamino)acetamide
CID 119688726
2-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 7817255
2-[[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772654
2-[[4-cyclohexyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 69411124
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 16516704

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 17407372) is N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1nnc(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JSQUALWDOQEZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4OS/c1-18-26-27-24(29(18)22-10-6-3-7-11-22)31-17-23(30)28(21-8-4-2-5-9-21)16-19-12-14-20(25)15-13-19/h12-15,21-22H,2-11,16-17H2,1H3.
What are the key properties of N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 444.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 17407372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).