(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

C21H23FN4O2S — CID 7817923

IUPAC(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2S/c1-14(20(27)23-16-11-9-15(22)10-12-16)29-21-25-24-19(18-8-5-13-28-18)26(21)17-6-3-2-4-7-17/h5,8-14,17H,2-4,6-7H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyCRNZGIWRRUHUBA-AWEZNQCLSA-N
MW414.51 g/mol
LogP5.30
Rot. Bonds6

About (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 7817923) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID7817923
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2S/c1-14(20(27)23-16-11-9-15(22)10-12-16)29-21-25-24-19(18-8-5-13-28-18)26(21)17-6-3-2-4-7-17/h5,8-14,17H,2-4,6-7H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyCRNZGIWRRUHUBA-AWEZNQCLSA-N
XLogP5.30
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46622651
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41157038
(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40812864
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7638114
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46678042
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4822052
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46622648
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 10940124
5-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46573810
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7817817
2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006711
N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42981296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 7817923) is (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is CRNZGIWRRUHUBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-14(20(27)23-16-11-9-15(22)10-12-16)29-21-25-24-19(18-8-5-13-28-18)26(21)17-6-3-2-4-7-17/h5,8-14,17H,2-4,6-7H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 414.51 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 7817923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).