N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide

C14H13N3O4S — CID 23818664

IUPACN-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O4S/c18-12(3-4-13(19)17-14-15-5-6-22-14)16-9-1-2-10-11(7-9)21-8-20-10/h1-2,5-7H,3-4,8H2,(H,16,18)(H,15,17,19)
InChIKeyDHPNQMCHDSDSEH-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.23
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide

N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide (PubChem CID 23818664) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
PubChem CID23818664
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O4S/c18-12(3-4-13(19)17-14-15-5-6-22-14)16-9-1-2-10-11(7-9)21-8-20-10/h1-2,5-7H,3-4,8H2,(H,16,18)(H,15,17,19)
InChIKeyDHPNQMCHDSDSEH-UHFFFAOYSA-N
XLogP2.23
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23907193
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 2472291
N-(3,4-dichlorophenyl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23822862
N-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpropanamide
CID 110468454
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 167963546
2-(1,3-benzodioxol-5-yloxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 17310281
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 645788
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide (CID 23818664) is N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide is O=C(CCC(=O)Nc1nccs1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is DHPNQMCHDSDSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-12(3-4-13(19)17-14-15-5-6-22-14)16-9-1-2-10-11(7-9)21-8-20-10/h1-2,5-7H,3-4,8H2,(H,16,18)(H,15,17,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide?
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 319.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 23818664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).