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

C21H26N4O5S — CID 3205684

IUPACN'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H26N4O5S/c1-29-16-6-4-15(5-7-16)25(14-19(27)23-13-17-3-2-11-30-17)20(28)9-8-18(26)24-21-22-10-12-31-21/h4-7,10,12,17H,2-3,8-9,11,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyWSBCTOUSZHSNLG-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.20
Rot. Bonds10

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

N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205684) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205684
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H26N4O5S/c1-29-16-6-4-15(5-7-16)25(14-19(27)23-13-17-3-2-11-30-17)20(28)9-8-18(26)24-21-22-10-12-31-21/h4-7,10,12,17H,2-3,8-9,11,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyWSBCTOUSZHSNLG-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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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 6462201
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 163368444
N-(2-Fluoro-phenyl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 647813
2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(thiazol-2-yl)acetamide
CID 2155336
1-(4-methoxyphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2947457
N-(4-Methoxy-benzyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205335
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205357
N-Cyclopentylcarbamoylmethyl-N-(4-ethoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205396
N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205481
N-Benzo[1,3]dioxol-5-yl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205573
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205574
N''-(3-methoxyphenyl)-N''-[2-oxo-2-(2-oxolanylmethylamino)ethyl]-N-(2-thiazolyl)butanediamide
CID 3205683

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205684) is N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is WSBCTOUSZHSNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-29-16-6-4-15(5-7-16)25(14-19(27)23-13-17-3-2-11-30-17)20(28)9-8-18(26)24-21-22-10-12-31-21/h4-7,10,12,17H,2-3,8-9,11,13-14H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(4-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'-(4-methoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).