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

C20H26N4O4S — CID 3205474

IUPACN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H26N4O4S/c1-14(2)22-18(26)13-24(12-15-4-6-16(28-3)7-5-15)19(27)9-8-17(25)23-20-21-10-11-29-20/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,22,26)(H,21,23,25)
InChIKeyWSGSZGPLMIWBNV-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.42
Rot. Bonds10

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

N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205474) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205474
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H26N4O4S/c1-14(2)22-18(26)13-24(12-15-4-6-16(28-3)7-5-15)19(27)9-8-17(25)23-20-21-10-11-29-20/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,22,26)(H,21,23,25)
InChIKeyWSGSZGPLMIWBNV-UHFFFAOYSA-N
XLogP2.42
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205474) is N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is WSGSZGPLMIWBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-14(2)22-18(26)13-24(12-15-4-6-16(28-3)7-5-15)19(27)9-8-17(25)23-20-21-10-11-29-20/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,22,26)(H,21,23,25).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 418.52 g/mol, XLogP of 2.42, 10 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-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).