N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C22H28N4O4S — CID 3205678

IUPACN'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(C)c(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C22H28N4O4S/c1-15-5-6-16(2)18(12-15)26(14-20(28)24-13-17-4-3-10-30-17)21(29)8-7-19(27)25-22-23-9-11-31-22/h5-6,9,11-12,17H,3-4,7-8,10,13-14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyZMGUEDVOTHJWED-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.81
Rot. Bonds9

About N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205678) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205678
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(C)c(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1
InChIInChI=1S/C22H28N4O4S/c1-15-5-6-16(2)18(12-15)26(14-20(28)24-13-17-4-3-10-30-17)21(29)8-7-19(27)25-22-23-9-11-31-22/h5-6,9,11-12,17H,3-4,7-8,10,13-14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyZMGUEDVOTHJWED-UHFFFAOYSA-N
XLogP2.81
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 645788
N'-[[(2S)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 7224314
N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3866552
3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
N'-(2-ethoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 655529
2-(N-acetyl-2,4-dimethylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113167863
N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 3210829
N-(oxolan-2-ylmethyl)-3-(1,3-thiazol-2-yl)propanamide
CID 90013649
2-(N-acetyl-2-methoxy-5-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113174034
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2897190
N'-(4-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205463
2-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95304590

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205678) is N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccc(C)c(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ZMGUEDVOTHJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-15-5-6-16(2)18(12-15)26(14-20(28)24-13-17-4-3-10-30-17)21(29)8-7-19(27)25-22-23-9-11-31-22/h5-6,9,11-12,17H,3-4,7-8,10,13-14H2,1-2H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 444.56 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).