N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C22H24N4O4S — CID 3205707

IUPACN'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C22H24N4O4S/c1-15-5-3-7-18(16(15)2)26(14-20(28)24-13-17-6-4-11-30-17)21(29)9-8-19(27)25-22-23-10-12-31-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyPCDJJMRMEZAQRO-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.42
Rot. Bonds9

About N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205707) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205707
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C22H24N4O4S/c1-15-5-3-7-18(16(15)2)26(14-20(28)24-13-17-6-4-11-30-17)21(29)9-8-19(27)25-22-23-10-12-31-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyPCDJJMRMEZAQRO-UHFFFAOYSA-N
XLogP3.42
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-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'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205707) is N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1C.
What is the InChIKey of N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is PCDJJMRMEZAQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-5-3-7-18(16(15)2)26(14-20(28)24-13-17-6-4-11-30-17)21(29)9-8-19(27)25-22-23-10-12-31-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 440.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylphenyl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).