2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C17H22FN5OS — CID 7989648

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C17H22FN5OS/c1-11-4-3-5-12(2)22(11)15(24)10-25-17-21-20-16(23(17)19)13-6-8-14(18)9-7-13/h6-9,11-12H,3-5,10,19H2,1-2H3/t11-,12+
InChIKeyBUXSLDIMMKEPNC-TXEJJXNPSA-N
MW363.46 g/mol
LogP2.68
Rot. Bonds4

About 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 7989648) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID7989648
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C17H22FN5OS/c1-11-4-3-5-12(2)22(11)15(24)10-25-17-21-20-16(23(17)19)13-6-8-14(18)9-7-13/h6-9,11-12H,3-5,10,19H2,1-2H3/t11-,12+
InChIKeyBUXSLDIMMKEPNC-TXEJJXNPSA-N
XLogP2.68
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7170363
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7989507
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126115263
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2559069
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005672
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 78589473
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7989596
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7272956
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920358
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7582608
3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 4555084

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 7989648) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is BUXSLDIMMKEPNC-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-11-4-3-5-12(2)22(11)15(24)10-25-17-21-20-16(23(17)19)13-6-8-14(18)9-7-13/h6-9,11-12H,3-5,10,19H2,1-2H3/t11-,12+.
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7989648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).