N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C22H30N4O4S — CID 3205663

IUPACN'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCCC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H30N4O4S/c1-16(2)10-11-23-20(28)15-26(14-17-4-6-18(30-3)7-5-17)21(29)9-8-19(27)25-22-24-12-13-31-22/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,23,28)(H,24,25,27)
InChIKeyRYWDNIJPUTWIJF-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.06
Rot. Bonds12

About N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205663) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205663
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCCC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H30N4O4S/c1-16(2)10-11-23-20(28)15-26(14-17-4-6-18(30-3)7-5-17)21(29)9-8-19(27)25-22-24-12-13-31-22/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,23,28)(H,24,25,27)
InChIKeyRYWDNIJPUTWIJF-UHFFFAOYSA-N
XLogP3.06
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-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-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205663) is N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CN(CC(=O)NCCC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is RYWDNIJPUTWIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-16(2)10-11-23-20(28)15-26(14-17-4-6-18(30-3)7-5-17)21(29)9-8-19(27)25-22-24-12-13-31-22/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,23,28)(H,24,25,27).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 446.57 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).