(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide

C23H34FN5OS — CID 99845408

IUPAC(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H34FN5OS/c1-14-8-7-9-20(15(14)2)25-22(30)17(4)31-23-27-26-21(16(3)28(5)6)29(23)19-12-10-18(24)11-13-19/h10-17,20H,7-9H2,1-6H3,(H,25,30)/t14-,15+,16+,17+,20-/m1/s1
InChIKeyKWVQAKUXHIUMNS-ZPFYTHJMSA-N
MW447.62 g/mol
LogP4.45
Rot. Bonds7

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

(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 99845408) has the molecular formula C23H34FN5OS and a molecular weight of 447.62 g/mol. Its IUPAC name is (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
PubChem CID99845408
Molecular FormulaC23H34FN5OS
Molecular Weight447.62 g/mol
Exact Mass447.25
IUPAC Name(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H34FN5OS/c1-14-8-7-9-20(15(14)2)25-22(30)17(4)31-23-27-26-21(16(3)28(5)6)29(23)19-12-10-18(24)11-13-19/h10-17,20H,7-9H2,1-6H3,(H,25,30)/t14-,15+,16+,17+,20-/m1/s1
InChIKeyKWVQAKUXHIUMNS-ZPFYTHJMSA-N
XLogP4.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide with MolForge

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Related Compounds

(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 100846391
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41292112
(2S)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40967190
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189855
N-cycloheptyl-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249797
(2S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 99845157
(2R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7633221
(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7633225
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11909705
(2S)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 129420773
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11941064
(2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11926010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide (CID 99845408) is (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is KWVQAKUXHIUMNS-ZPFYTHJMSA-N. The full InChI is InChI=1S/C23H34FN5OS/c1-14-8-7-9-20(15(14)2)25-22(30)17(4)31-23-27-26-21(16(3)28(5)6)29(23)19-12-10-18(24)11-13-19/h10-17,20H,7-9H2,1-6H3,(H,25,30)/t14-,15+,16+,17+,20-/m1/s1.
What are the key properties of (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 447.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 99845408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).