N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C22H28N4O5S — CID 3205693

IUPACN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H28N4O5S/c1-30-17-6-4-16(5-7-17)14-26(15-20(28)24-13-18-3-2-11-31-18)21(29)9-8-19(27)25-22-23-10-12-32-22/h4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyVBOKEVPGIPWSIR-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.19
Rot. Bonds11

About N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205693) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205693
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H28N4O5S/c1-30-17-6-4-16(5-7-17)14-26(15-20(28)24-13-18-3-2-11-31-18)21(29)9-8-19(27)25-22-23-10-12-32-22/h4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyVBOKEVPGIPWSIR-UHFFFAOYSA-N
XLogP2.19
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-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'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205693) is N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is VBOKEVPGIPWSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-30-17-6-4-16(5-7-17)14-26(15-20(28)24-13-18-3-2-11-31-18)21(29)9-8-19(27)25-22-23-10-12-32-22/h4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 460.56 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).