4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide

C21H21N3O3S — CID 110624951

IUPAC4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide
SMILESCOc1ccc(C(=O)CCC(=O)NCCc2csc(-c3cccnc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-18-6-4-15(5-7-18)19(25)8-9-20(26)23-12-10-17-14-28-21(24-17)16-3-2-11-22-13-16/h2-7,11,13-14H,8-10,12H2,1H3,(H,23,26)
InChIKeyQTGTXQYSBDSVFJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.54
Rot. Bonds9

About 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide

4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide (PubChem CID 110624951) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide
PubChem CID110624951
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide
SMILESCOc1ccc(C(=O)CCC(=O)NCCc2csc(-c3cccnc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-18-6-4-15(5-7-18)19(25)8-9-20(26)23-12-10-17-14-28-21(24-17)16-3-2-11-22-13-16/h2-7,11,13-14H,8-10,12H2,1H3,(H,23,26)
InChIKeyQTGTXQYSBDSVFJ-UHFFFAOYSA-N
XLogP3.54
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 7119160
3-phenoxy-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 112500659
4-(4-methoxyphenyl)-4-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108749253
2-(4-methylphenoxy)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 110285011
N-(4-methoxyphenyl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanamide
CID 110329943
N-[2-(2-methoxyphenyl)ethyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanamide
CID 110329884
3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
CID 110624792
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]butanamide
CID 35345566
N-[2-(4-fluorophenyl)ethyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanamide
CID 110329883
2-(3-methyl-2-oxoimidazolidin-1-yl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 118779413
5-oxo-5-phenyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pentanamide
CID 108749073
6-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1H-pyridine-3-carboxamide
CID 110624969

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide?
The IUPAC name of 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide (CID 110624951) is 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide?
The canonical SMILES for 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide is COc1ccc(C(=O)CCC(=O)NCCc2csc(-c3cccnc3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide?
The InChIKey is QTGTXQYSBDSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-18-6-4-15(5-7-18)19(25)8-9-20(26)23-12-10-17-14-28-21(24-17)16-3-2-11-22-13-16/h2-7,11,13-14H,8-10,12H2,1H3,(H,23,26).
What are the key properties of 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide?
4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide has a molecular weight of 395.48 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-4-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 110624951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).