(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C18H23BrN4OS — CID 98325369

IUPAC(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H23BrN4OS/c1-11-7-6-8-12(2)23(11)17(24)13(3)25-18-20-16(21-22-18)14-9-4-5-10-15(14)19/h4-5,9-13H,6-8H2,1-3H3,(H,20,21,22)/t11-,12+,13-/m0/s1
InChIKeyJVQMYTVWBQRPME-XQQFMLRXSA-N
MW423.38 g/mol
LogP4.50
Rot. Bonds4

About (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 98325369) has the molecular formula C18H23BrN4OS and a molecular weight of 423.38 g/mol. Its IUPAC name is (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID98325369
Molecular FormulaC18H23BrN4OS
Molecular Weight423.38 g/mol
Exact Mass422.08
IUPAC Name(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H23BrN4OS/c1-11-7-6-8-12(2)23(11)17(24)13(3)25-18-20-16(21-22-18)14-9-4-5-10-15(14)19/h4-5,9-13H,6-8H2,1-3H3,(H,20,21,22)/t11-,12+,13-/m0/s1
InChIKeyJVQMYTVWBQRPME-XQQFMLRXSA-N
XLogP4.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 98325369) is (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is C[C@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is JVQMYTVWBQRPME-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H23BrN4OS/c1-11-7-6-8-12(2)23(11)17(24)13(3)25-18-20-16(21-22-18)14-9-4-5-10-15(14)19/h4-5,9-13H,6-8H2,1-3H3,(H,20,21,22)/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 423.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 98325369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).