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

C21H26N4O5S — CID 3205683

IUPACN'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C21H26N4O5S/c1-29-16-5-2-4-15(12-16)25(14-19(27)23-13-17-6-3-10-30-17)20(28)8-7-18(26)24-21-22-9-11-31-21/h2,4-5,9,11-12,17H,3,6-8,10,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyGDEFMEDZXLRHTD-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.20
Rot. Bonds10

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

N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205683) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205683
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C21H26N4O5S/c1-29-16-5-2-4-15(12-16)25(14-19(27)23-13-17-6-3-10-30-17)20(28)8-7-18(26)24-21-22-9-11-31-21/h2,4-5,9,11-12,17H,3,6-8,10,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyGDEFMEDZXLRHTD-UHFFFAOYSA-N
XLogP2.20
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205683) is N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1.
What is the InChIKey of N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is GDEFMEDZXLRHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-29-16-5-2-4-15(12-16)25(14-19(27)23-13-17-6-3-10-30-17)20(28)8-7-18(26)24-21-22-9-11-31-21/h2,4-5,9,11-12,17H,3,6-8,10,13-14H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 446.53 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).