[4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate

C25H24N4O3S — CID 139505535

IUPAC[4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
SMILESCN(C)CC(C(=O)Nc1ccc2nnsc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-29(2)15-21(24(30)26-20-12-13-22-23(14-20)33-28-27-22)18-10-8-17(9-11-18)16-32-25(31)19-6-4-3-5-7-19/h3-14,21H,15-16H2,1-2H3,(H,26,30)
InChIKeyLJJWEGGIDGSVNS-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.33
Rot. Bonds8

About [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate

[4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate (PubChem CID 139505535) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
PubChem CID139505535
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name[4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
SMILESCN(C)CC(C(=O)Nc1ccc2nnsc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-29(2)15-21(24(30)26-20-12-13-22-23(14-20)33-28-27-22)18-10-8-17(9-11-18)16-32-25(31)19-6-4-3-5-7-19/h3-14,21H,15-16H2,1-2H3,(H,26,30)
InChIKeyLJJWEGGIDGSVNS-UHFFFAOYSA-N
XLogP4.33
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate (CID 139505535) is [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate is CN(C)CC(C(=O)Nc1ccc2nnsc2c1)c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
The InChIKey is LJJWEGGIDGSVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-29(2)15-21(24(30)26-20-12-13-22-23(14-20)33-28-27-22)18-10-8-17(9-11-18)16-32-25(31)19-6-4-3-5-7-19/h3-14,21H,15-16H2,1-2H3,(H,26,30).
What are the key properties of [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
[4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate has a molecular weight of 460.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,2,3-benzothiadiazol-6-ylamino)-3-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate is sourced from PubChem (CID 139505535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).