N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C25H26N4O5S — CID 3205738

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C25H26N4O5S/c1-16-4-3-5-19(17(16)2)29(24(32)9-8-22(30)28-25-26-10-11-35-25)14-23(31)27-13-18-6-7-20-21(12-18)34-15-33-20/h3-7,10-12H,8-9,13-15H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyQBASUTQQXJFZDX-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.56
Rot. Bonds9

About N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205738) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205738
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C25H26N4O5S/c1-16-4-3-5-19(17(16)2)29(24(32)9-8-22(30)28-25-26-10-11-35-25)14-23(31)27-13-18-6-7-20-21(12-18)34-15-33-20/h3-7,10-12H,8-9,13-15H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyQBASUTQQXJFZDX-UHFFFAOYSA-N
XLogP3.56
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205302
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205241
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205250
N'-(2-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205332
N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 645788
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 655289
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3866552
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205297
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23907193
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205738) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c1C.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is QBASUTQQXJFZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-16-4-3-5-19(17(16)2)29(24(32)9-8-22(30)28-25-26-10-11-35-25)14-23(31)27-13-18-6-7-20-21(12-18)34-15-33-20/h3-7,10-12H,8-9,13-15H2,1-2H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 494.57 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).