4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide

C24H27N3O5S2 — CID 110827972

IUPAC4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1
InChIInChI=1S/C24H27N3O5S2/c1-3-27(4-2)34(29,30)19-9-6-17(7-10-19)21(28)15-25-24-26-20(16-33-24)18-8-11-22-23(14-18)32-13-5-12-31-22/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,25,26)
InChIKeyBGDHTQJHTFWPNZ-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.30
Rot. Bonds9

About 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide

4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide (PubChem CID 110827972) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
PubChem CID110827972
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1
InChIInChI=1S/C24H27N3O5S2/c1-3-27(4-2)34(29,30)19-9-6-17(7-10-19)21(28)15-25-24-26-20(16-33-24)18-8-11-22-23(14-18)32-13-5-12-31-22/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,25,26)
InChIKeyBGDHTQJHTFWPNZ-UHFFFAOYSA-N
XLogP4.30
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420029
N,N-diethyl-4-[2-(propylamino)-1,3-thiazol-4-yl]benzenesulfonamide
CID 9343482
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 5080818
N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 70680664
N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 9421307
N,N-diethyl-4-[2-(methylamino)-1,3-thiazol-4-yl]benzenesulfonamide
CID 9343639
4-(diethylamino)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 4245052
N,N-diethyl-4-[2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide
CID 110827861
4-(diethylsulfamoyl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3385540
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 16833591
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 5078393

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide (CID 110827972) is 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1.
What is the InChIKey of 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is BGDHTQJHTFWPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-3-27(4-2)34(29,30)19-9-6-17(7-10-19)21(28)15-25-24-26-20(16-33-24)18-8-11-22-23(14-18)32-13-5-12-31-22/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 501.63 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 110827972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).