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

C21H26N4O5S — CID 3205573

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N4O5S/c1-4-21(2,3)24-18(27)12-25(14-5-6-15-16(11-14)30-13-29-15)19(28)8-7-17(26)23-20-22-9-10-31-20/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyIRZAJHXTRVXUHY-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.93
Rot. Bonds9

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

N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205573) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205573
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N4O5S/c1-4-21(2,3)24-18(27)12-25(14-5-6-15-16(11-14)30-13-29-15)19(28)8-7-17(26)23-20-22-9-10-31-20/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyIRZAJHXTRVXUHY-UHFFFAOYSA-N
XLogP2.93
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205573) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is IRZAJHXTRVXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-4-21(2,3)24-18(27)12-25(14-5-6-15-16(11-14)30-13-29-15)19(28)8-7-17(26)23-20-22-9-10-31-20/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,24,27)(H,22,23,26).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 446.53 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).