1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C24H28N4OS — CID 112779825

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)C1
InChIInChI=1S/C24H28N4OS/c1-17-14-18(2)16-27(15-17)23(29)19(3)30-24-26-25-22(20-10-6-4-7-11-20)28(24)21-12-8-5-9-13-21/h4-13,17-19H,14-16H2,1-3H3
InChIKeyXHWOLHGFRNBGNG-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.92
Rot. Bonds5

About 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 112779825) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID112779825
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)C1
InChIInChI=1S/C24H28N4OS/c1-17-14-18(2)16-27(15-17)23(29)19(3)30-24-26-25-22(20-10-6-4-7-11-20)28(24)21-12-8-5-9-13-21/h4-13,17-19H,14-16H2,1-3H3
InChIKeyXHWOLHGFRNBGNG-UHFFFAOYSA-N
XLogP4.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25414674
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 41081753
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
(2R)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 25409247
1-(azepan-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014887
1-[2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 78819708
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
ethyl 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 42972903
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7841263
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78797532

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 112779825) is 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC1CC(C)CN(C(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is XHWOLHGFRNBGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17-14-18(2)16-27(15-17)23(29)19(3)30-24-26-25-22(20-10-6-4-7-11-20)28(24)21-12-8-5-9-13-21/h4-13,17-19H,14-16H2,1-3H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 420.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 112779825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).