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

C21H22N4O4S — CID 649497

IUPACN'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1
InChIInChI=1S/C21H22N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-16-5-2-1-3-6-16)15-19(27)23-13-17-7-4-11-29-17/h1-7,10-12H,8-9,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyGWWJCJFDILTHHV-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.80
Rot. Bonds10

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

N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 649497) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID649497
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1
InChIInChI=1S/C21H22N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-16-5-2-1-3-6-16)15-19(27)23-13-17-7-4-11-29-17/h1-7,10-12H,8-9,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyGWWJCJFDILTHHV-UHFFFAOYSA-N
XLogP2.80
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-Furan-2-ylmethyl-3-thiazol-2-yl-thiourea
CID 3003032
5-{[(4-methylphenyl)sulfanyl]methyl}-N-(1,3-thiazol-2-yl)furan-2-carboxamide
CID 2990742
1-(furan-2-ylmethyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 4884297
N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 746004
N-Furan-2-ylmethyl-N'-thiazol-2-yl-oxalamide
CID 1978650
5-[(4-methylphenoxy)methyl]-N-(1,3-thiazol-2-yl)furan-2-carboxamide
CID 648119
2-p-Tolylamino-thiazole-4-carboxylic acid (furan-2-ylmethyl)-amide
CID 649469
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 651341
N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 652401
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 656031
N-(4-Methoxy-benzyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205335
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205365

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 649497) is N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1.
What is the InChIKey of N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is GWWJCJFDILTHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-16-5-2-1-3-6-16)15-19(27)23-13-17-7-4-11-29-17/h1-7,10-12H,8-9,13-15H2,(H,23,27)(H,22,24,26).
What are the key properties of N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 426.50 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 649497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).