(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide

C24H27N5O3S — CID 124733559

IUPAC(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
SMILESCn1c([C@H]2COc3ccccc3O2)nn(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S
InChIInChI=1S/C24H27N5O3S/c1-27-22(21-15-31-19-11-5-6-12-20(19)32-21)26-29(24(27)33)16-28-13-7-8-17(14-28)23(30)25-18-9-3-2-4-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3,(H,25,30)/t17-,21+/m0/s1
InChIKeyLHKNWDADNAWQQP-LAUBAEHRSA-N
MW465.58 g/mol
LogP3.77
Rot. Bonds5

About (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide

(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 124733559) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
PubChem CID124733559
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
SMILESCn1c([C@H]2COc3ccccc3O2)nn(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S
InChIInChI=1S/C24H27N5O3S/c1-27-22(21-15-31-19-11-5-6-12-20(19)32-21)26-29(24(27)33)16-28-13-7-8-17(14-28)23(30)25-18-9-3-2-4-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3,(H,25,30)/t17-,21+/m0/s1
InChIKeyLHKNWDADNAWQQP-LAUBAEHRSA-N
XLogP3.77
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 42926897
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55351995
1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325954
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 46567148
3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
CID 156598632
1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 42929856
2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 31055616
4-[(3S)-3-(phenylcarbamoyl)piperidin-1-yl]butanoic acid
CID 124576176
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
CID 42937060
1-(2-anilino-2-oxoethyl)-N-phenylpiperidine-3-carboxamide
CID 17496230
2-[[benzyl(propyl)amino]methyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18081616

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide (CID 124733559) is (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide is Cn1c([C@H]2COc3ccccc3O2)nn(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S.
What is the InChIKey of (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is LHKNWDADNAWQQP-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-27-22(21-15-31-19-11-5-6-12-20(19)32-21)26-29(24(27)33)16-28-13-7-8-17(14-28)23(30)25-18-9-3-2-4-10-18/h2-6,9-12,17,21H,7-8,13-16H2,1H3,(H,25,30)/t17-,21+/m0/s1.
What are the key properties of (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide?
(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 124733559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).