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

C20H26FN5O2S — CID 7369990

IUPACN-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C
InChIInChI=1S/C20H26FN5O2S/c1-13-7-3-5-9-15(13)22-19(28)12-29-20-25-24-17(26(20)2)11-18(27)23-16-10-6-4-8-14(16)21/h4,6,8,10,13,15H,3,5,7,9,11-12H2,1-2H3,(H,22,28)(H,23,27)/t13-,15-/m0/s1
InChIKeyLIVBYJBJFKJELV-ZFWWWQNUSA-N
MW419.53 g/mol
LogP2.92
Rot. Bonds7

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

N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 7369990) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID7369990
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC NameN-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C
InChIInChI=1S/C20H26FN5O2S/c1-13-7-3-5-9-15(13)22-19(28)12-29-20-25-24-17(26(20)2)11-18(27)23-16-10-6-4-8-14(16)21/h4,6,8,10,13,15H,3,5,7,9,11-12H2,1-2H3,(H,22,28)(H,23,27)/t13-,15-/m0/s1
InChIKeyLIVBYJBJFKJELV-ZFWWWQNUSA-N
XLogP2.92
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
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
2-[5-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 50853082
N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7370016
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 40990220
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063
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
ethyl 2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387504
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43867544
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-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92668726
4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 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) is N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C.
What is the InChIKey of N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LIVBYJBJFKJELV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-13-7-3-5-9-15(13)22-19(28)12-29-20-25-24-17(26(20)2)11-18(27)23-16-10-6-4-8-14(16)21/h4,6,8,10,13,15H,3,5,7,9,11-12H2,1-2H3,(H,22,28)(H,23,27)/t13-,15-/m0/s1.
What are the key properties of N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 7369990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).