2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

C21H28FN5O2S — CID 6495484

IUPAC2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCCC1C
InChIInChI=1S/C21H28FN5O2S/c1-3-27-18(12-19(28)24-17-11-7-5-9-15(17)22)25-26-21(27)30-13-20(29)23-16-10-6-4-8-14(16)2/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyBYOSJYTZVWBCJK-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.41
Rot. Bonds8

About 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 6495484) has the molecular formula C21H28FN5O2S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID6495484
Molecular FormulaC21H28FN5O2S
Molecular Weight433.55 g/mol
Exact Mass433.19
IUPAC Name2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCCC1C
InChIInChI=1S/C21H28FN5O2S/c1-3-27-18(12-19(28)24-17-11-7-5-9-15(17)22)25-26-21(27)30-13-20(29)23-16-10-6-4-8-14(16)2/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyBYOSJYTZVWBCJK-UHFFFAOYSA-N
XLogP3.41
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 6495484) is 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCCC1C.
What is the InChIKey of 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is BYOSJYTZVWBCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S/c1-3-27-18(12-19(28)24-17-11-7-5-9-15(17)22)25-26-21(27)30-13-20(29)23-16-10-6-4-8-14(16)2/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 433.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 6495484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).