1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one

C21H28N2O4S — CID 127248969

IUPAC1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C21H28N2O4S/c1-4-19(24)23-12-5-10-21(25,11-13-23)20-22-15(2)18(28-20)14-27-17-8-6-16(26-3)7-9-17/h6-9,25H,4-5,10-14H2,1-3H3
InChIKeySAJBLASUNXADRF-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one

1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one (PubChem CID 127248969) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one
PubChem CID127248969
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C21H28N2O4S/c1-4-19(24)23-12-5-10-21(25,11-13-23)20-22-15(2)18(28-20)14-27-17-8-6-16(26-3)7-9-17/h6-9,25H,4-5,10-14H2,1-3H3
InChIKeySAJBLASUNXADRF-UHFFFAOYSA-N
XLogP3.65
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone
CID 127248974
1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one
CID 127248972
1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
CID 124996116
1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
CID 127248979
1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one
CID 124999877
1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol
CID 127248998
[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 127248944
2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide
CID 127248938
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 110329554
4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol
CID 127252163
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one (CID 127248969) is 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one is CCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(OC)cc3)s2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one?
The InChIKey is SAJBLASUNXADRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-19(24)23-12-5-10-21(25,11-13-23)20-22-15(2)18(28-20)14-27-17-8-6-16(26-3)7-9-17/h6-9,25H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one?
1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one has a molecular weight of 404.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]propan-1-one is sourced from PubChem (CID 127248969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).