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

C21H22N4O4S — CID 3205702

IUPACN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H22N4O4S/c1-15-5-2-3-7-17(15)25(14-19(27)23-13-16-6-4-11-29-16)20(28)9-8-18(26)24-21-22-10-12-30-21/h2-7,10-12H,8-9,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyHFRKQZJKPOWIGE-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.11
Rot. Bonds9

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

N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205702) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205702
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H22N4O4S/c1-15-5-2-3-7-17(15)25(14-19(27)23-13-16-6-4-11-29-16)20(28)9-8-18(26)24-21-22-10-12-30-21/h2-7,10-12H,8-9,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyHFRKQZJKPOWIGE-UHFFFAOYSA-N
XLogP3.11
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205702) is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is HFRKQZJKPOWIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-5-2-3-7-17(15)25(14-19(27)23-13-16-6-4-11-29-16)20(28)9-8-18(26)24-21-22-10-12-30-21/h2-7,10-12H,8-9,13-14H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 426.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).