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

C23H24N4O3S — CID 3205284

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H24N4O3S/c1-17-7-5-6-10-19(17)27(16-21(29)25-15-18-8-3-2-4-9-18)22(30)12-11-20(28)26-23-24-13-14-31-23/h2-10,13-14H,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyZMBLATZTLMONHN-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.52
Rot. Bonds9

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

N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205284) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205284
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H24N4O3S/c1-17-7-5-6-10-19(17)27(16-21(29)25-15-18-8-3-2-4-9-18)22(30)12-11-20(28)26-23-24-13-14-31-23/h2-10,13-14H,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyZMBLATZTLMONHN-UHFFFAOYSA-N
XLogP3.52
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205284) is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ZMBLATZTLMONHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-17-7-5-6-10-19(17)27(16-21(29)25-15-18-8-3-2-4-9-18)22(30)12-11-20(28)26-23-24-13-14-31-23/h2-10,13-14H,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 436.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).