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

C23H27FN4OS2 — CID 17392804

IUPACN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C23H27FN4OS2/c1-27-21(14-20-8-5-13-30-20)25-26-23(27)31-16-22(29)28(19-6-3-2-4-7-19)15-17-9-11-18(24)12-10-17/h5,8-13,19H,2-4,6-7,14-16H2,1H3
InChIKeyPNVHMDRPCQSFAN-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.06
Rot. Bonds8

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

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17392804) has the molecular formula C23H27FN4OS2 and a molecular weight of 458.63 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17392804
Molecular FormulaC23H27FN4OS2
Molecular Weight458.63 g/mol
Exact Mass458.16
IUPAC NameN-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C23H27FN4OS2/c1-27-21(14-20-8-5-13-30-20)25-26-23(27)31-16-22(29)28(19-6-3-2-4-7-19)15-17-9-11-18(24)12-10-17/h5,8-13,19H,2-4,6-7,14-16H2,1H3
InChIKeyPNVHMDRPCQSFAN-UHFFFAOYSA-N
XLogP5.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27954916
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17407372
2-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454297
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17400402
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7571638
1-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742456
N-(3-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742426
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18129054
N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41320052
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 39968065
N-(2-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742757

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17392804) is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cc2cccs2)nnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PNVHMDRPCQSFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4OS2/c1-27-21(14-20-8-5-13-30-20)25-26-23(27)31-16-22(29)28(19-6-3-2-4-7-19)15-17-9-11-18(24)12-10-17/h5,8-13,19H,2-4,6-7,14-16H2,1H3.
What are the key properties of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.63 g/mol, XLogP of 5.06, 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-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17392804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).