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

C23H22N4O5S — CID 3205301

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C23H22N4O5S/c28-20(26-23-24-10-11-33-23)8-9-22(30)27(17-6-7-18-19(12-17)32-15-31-18)14-21(29)25-13-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13-15H2,(H,25,29)(H,24,26,28)
InChIKeyKYNGZISBWKIFRF-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.94
Rot. Bonds9

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

N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205301) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205301
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C23H22N4O5S/c28-20(26-23-24-10-11-33-23)8-9-22(30)27(17-6-7-18-19(12-17)32-15-31-18)14-21(29)25-13-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13-15H2,(H,25,29)(H,24,26,28)
InChIKeyKYNGZISBWKIFRF-UHFFFAOYSA-N
XLogP2.94
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205301) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccccc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is KYNGZISBWKIFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c28-20(26-23-24-10-11-33-23)8-9-22(30)27(17-6-7-18-19(12-17)32-15-31-18)14-21(29)25-13-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13-15H2,(H,25,29)(H,24,26,28).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 466.52 g/mol, XLogP of 2.94, 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-(benzylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).