4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

C22H22N2O4S — CID 28696023

IUPAC4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(OCCCN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-23-19(14-29-15)16-4-9-21-20(12-16)24(22(25)13-28-21)10-3-11-27-18-7-5-17(26-2)6-8-18/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyGHQMHQQNJXAPJL-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.32
Rot. Bonds7

About 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (PubChem CID 28696023) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
PubChem CID28696023
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(OCCCN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-23-19(14-29-15)16-4-9-21-20(12-16)24(22(25)13-28-21)10-3-11-27-18-7-5-17(26-2)6-8-18/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyGHQMHQQNJXAPJL-UHFFFAOYSA-N
XLogP4.32
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylphenoxy)ethyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696013
4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696025
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
6-(2-methyl-1,3-thiazol-4-yl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28696082
N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695772
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
2,2-dimethyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28898249
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696030
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28695980
dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 28695873

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (CID 28696023) is 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is COc1ccc(OCCCN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The InChIKey is GHQMHQQNJXAPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-23-19(14-29-15)16-4-9-21-20(12-16)24(22(25)13-28-21)10-3-11-27-18-7-5-17(26-2)6-8-18/h4-9,12,14H,3,10-11,13H2,1-2H3.
What are the key properties of 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 410.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28696023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).