(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide

C21H27FN4OS — CID 124723701

IUPAC(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C21H27FN4OS/c1-13-7-3-6-10-18(13)23-20(27)14(2)28-21-25-24-19(26(21)15-11-12-15)16-8-4-5-9-17(16)22/h4-5,8-9,13-15,18H,3,6-7,10-12H2,1-2H3,(H,23,27)/t13-,14+,18+/m1/s1
InChIKeyXCDZWZPYDMEQGF-GLJUWKHASA-N
MW402.54 g/mol
LogP4.59
Rot. Bonds6

About (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide

(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide (PubChem CID 124723701) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
PubChem CID124723701
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C21H27FN4OS/c1-13-7-3-6-10-18(13)23-20(27)14(2)28-21-25-24-19(26(21)15-11-12-15)16-8-4-5-9-17(16)22/h4-5,8-9,13-15,18H,3,6-7,10-12H2,1-2H3,(H,23,27)/t13-,14+,18+/m1/s1
InChIKeyXCDZWZPYDMEQGF-GLJUWKHASA-N
XLogP4.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7636800
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 135724616
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8722707
(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7636657
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46620814
(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11924058
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9026503
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11934518
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7816684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide (CID 124723701) is (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide is C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
The InChIKey is XCDZWZPYDMEQGF-GLJUWKHASA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-13-7-3-6-10-18(13)23-20(27)14(2)28-21-25-24-19(26(21)15-11-12-15)16-8-4-5-9-17(16)22/h4-5,8-9,13-15,18H,3,6-7,10-12H2,1-2H3,(H,23,27)/t13-,14+,18+/m1/s1.
What are the key properties of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide has a molecular weight of 402.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 124723701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).