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

C23H24N4O4S — CID 3205295

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H24N4O4S/c1-31-19-10-6-5-9-18(19)27(16-21(29)25-15-17-7-3-2-4-8-17)22(30)12-11-20(28)26-23-24-13-14-32-23/h2-10,13-14H,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyFZHGPRNJZOFKQQ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.22
Rot. Bonds10

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

N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205295) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205295
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H24N4O4S/c1-31-19-10-6-5-9-18(19)27(16-21(29)25-15-17-7-3-2-4-8-17)22(30)12-11-20(28)26-23-24-13-14-32-23/h2-10,13-14H,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyFZHGPRNJZOFKQQ-UHFFFAOYSA-N
XLogP3.22
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205295) is N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is FZHGPRNJZOFKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-31-19-10-6-5-9-18(19)27(16-21(29)25-15-17-7-3-2-4-8-17)22(30)12-11-20(28)26-23-24-13-14-32-23/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-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 452.54 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).