N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C22H28N4O5S — CID 3205574

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO2
InChIInChI=1S/C22H28N4O5S/c1-4-22(2,3)25-19(28)14-26(15-5-6-16-17(13-15)31-11-10-30-16)20(29)8-7-18(27)24-21-23-9-12-32-21/h5-6,9,12-13H,4,7-8,10-11,14H2,1-3H3,(H,25,28)(H,23,24,27)
InChIKeyJFZJUYMYTUYZEU-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.97
Rot. Bonds9

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205574) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205574
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO2
InChIInChI=1S/C22H28N4O5S/c1-4-22(2,3)25-19(28)14-26(15-5-6-16-17(13-15)31-11-10-30-16)20(29)8-7-18(27)24-21-23-9-12-32-21/h5-6,9,12-13H,4,7-8,10-11,14H2,1-3H3,(H,25,28)(H,23,24,27)
InChIKeyJFZJUYMYTUYZEU-UHFFFAOYSA-N
XLogP2.97
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205574) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is JFZJUYMYTUYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-4-22(2,3)25-19(28)14-26(15-5-6-16-17(13-15)31-11-10-30-16)20(29)8-7-18(27)24-21-23-9-12-32-21/h5-6,9,12-13H,4,7-8,10-11,14H2,1-3H3,(H,25,28)(H,23,24,27).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 460.56 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).