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

C20H26FN5O2S — CID 50853082

IUPAC2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCN(C(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C)C1CCCCC1
InChIInChI=1S/C20H26FN5O2S/c1-25(14-8-4-3-5-9-14)19(28)13-29-20-24-23-17(26(20)2)12-18(27)22-16-11-7-6-10-15(16)21/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,22,27)
InChIKeyKQTCWBVAFZSFSY-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.02
Rot. Bonds7

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

2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 50853082) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID50853082
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Name2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCN(C(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C)C1CCCCC1
InChIInChI=1S/C20H26FN5O2S/c1-25(14-8-4-3-5-9-14)19(28)13-29-20-24-23-17(26(20)2)12-18(27)22-16-11-7-6-10-15(16)21/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,22,27)
InChIKeyKQTCWBVAFZSFSY-UHFFFAOYSA-N
XLogP3.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 6495476
N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7369990
2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 25239307
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3895359
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4261458
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 24686326
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4541713
N-cyclohexyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764038
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2687171
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 50853043
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784683
3-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)propanamide
CID 2973494

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 50853082) is 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is CN(C(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C)C1CCCCC1.
What is the InChIKey of 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is KQTCWBVAFZSFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-25(14-8-4-3-5-9-14)19(28)13-29-20-24-23-17(26(20)2)12-18(27)22-16-11-7-6-10-15(16)21/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,22,27).
What are the key properties of 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 50853082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).