6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide

C20H28N4O5S2 — CID 24647753

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
SMILESCC(C)Cc1nnc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C20H28N4O5S2/c1-14(2)12-19-23-24-20(30-19)22-18(25)6-4-3-5-9-21-31(26,27)15-7-8-16-17(13-15)29-11-10-28-16/h7-8,13-14,21H,3-6,9-12H2,1-2H3,(H,22,24,25)
InChIKeySYNWTCGWTKTSCL-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.99
Rot. Bonds11

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide (PubChem CID 24647753) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
PubChem CID24647753
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
SMILESCC(C)Cc1nnc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C20H28N4O5S2/c1-14(2)12-19-23-24-20(30-19)22-18(25)6-4-3-5-9-21-31(26,27)15-7-8-16-17(13-15)29-11-10-28-16/h7-8,13-14,21H,3-6,9-12H2,1-2H3,(H,22,24,25)
InChIKeySYNWTCGWTKTSCL-UHFFFAOYSA-N
XLogP2.99
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
CID 17435477
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35539045
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16548026
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 55945947
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55436363
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 24613385
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide (CID 24647753) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide is CC(C)Cc1nnc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide?
The InChIKey is SYNWTCGWTKTSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-14(2)12-19-23-24-20(30-19)22-18(25)6-4-3-5-9-21-31(26,27)15-7-8-16-17(13-15)29-11-10-28-16/h7-8,13-14,21H,3-6,9-12H2,1-2H3,(H,22,24,25).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide has a molecular weight of 468.60 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide is sourced from PubChem (CID 24647753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).