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

C19H26N4OS — CID 11907954

IUPAC(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)n[nH]2)cc1
InChIInChI=1S/C19H26N4OS/c1-12-8-10-16(11-9-12)17-20-19(22-21-17)25-15(4)18(24)23-13(2)6-5-7-14(23)3/h8-11,13-15H,5-7H2,1-4H3,(H,20,21,22)/t13-,14-,15-/m0/s1
InChIKeyNBVRMBSHQVRMAU-KKUMJFAQSA-N
MW358.51 g/mol
LogP4.05
Rot. Bonds4

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

(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 11907954) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID11907954
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)n[nH]2)cc1
InChIInChI=1S/C19H26N4OS/c1-12-8-10-16(11-9-12)17-20-19(22-21-17)25-15(4)18(24)23-13(2)6-5-7-14(23)3/h8-11,13-15H,5-7H2,1-4H3,(H,20,21,22)/t13-,14-,15-/m0/s1
InChIKeyNBVRMBSHQVRMAU-KKUMJFAQSA-N
XLogP4.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857194
(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
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818445
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553826
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817674
(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7557169
(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908432
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145646

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 11907954) is (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccc(-c2nc(S[C@@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)n[nH]2)cc1.
What is the InChIKey of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is NBVRMBSHQVRMAU-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-12-8-10-16(11-9-12)17-20-19(22-21-17)25-15(4)18(24)23-13(2)6-5-7-14(23)3/h8-11,13-15H,5-7H2,1-4H3,(H,20,21,22)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 358.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 11907954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).