N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C21H24N4O6S — CID 645788

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1
InChIInChI=1S/C21H24N4O6S/c26-18(24-21-22-7-9-32-21)5-6-20(28)25(12-19(27)23-11-15-2-1-8-29-15)14-3-4-16-17(10-14)31-13-30-16/h3-4,7,9-10,15H,1-2,5-6,8,11-13H2,(H,23,27)(H,22,24,26)
InChIKeyISAJEGOVYUQJIU-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.92
Rot. Bonds9

About N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 645788) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID645788
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1
InChIInChI=1S/C21H24N4O6S/c26-18(24-21-22-7-9-32-21)5-6-20(28)25(12-19(27)23-11-15-2-1-8-29-15)14-3-4-16-17(10-14)31-13-30-16/h3-4,7,9-10,15H,1-2,5-6,8,11-13H2,(H,23,27)(H,22,24,26)
InChIKeyISAJEGOVYUQJIU-UHFFFAOYSA-N
XLogP1.92
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205678
N'-[[(2S)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 7224314
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205302
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 655289
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 23969498
N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 3210829
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205738
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 1143827
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
CID 3210834
N-(oxolan-2-ylmethyl)-3-(1,3-thiazol-2-yl)propanamide
CID 90013649
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205515

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 645788) is N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ISAJEGOVYUQJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c26-18(24-21-22-7-9-32-21)5-6-20(28)25(12-19(27)23-11-15-2-1-8-29-15)14-3-4-16-17(10-14)31-13-30-16/h3-4,7,9-10,15H,1-2,5-6,8,11-13H2,(H,23,27)(H,22,24,26).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 460.51 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 645788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).