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

C21H28N2O5S — CID 127248974

IUPAC1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C21H28N2O5S/c1-15-18(13-28-17-7-5-16(27-3)6-8-17)29-20(22-15)21(25)9-4-11-23(12-10-21)19(24)14-26-2/h5-8,25H,4,9-14H2,1-3H3
InChIKeyLAIKGVSXAURFAU-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.89
Rot. Bonds7

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

1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone (PubChem CID 127248974) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone
PubChem CID127248974
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C21H28N2O5S/c1-15-18(13-28-17-7-5-16(27-3)6-8-17)29-20(22-15)21(25)9-4-11-23(12-10-21)19(24)14-26-2/h5-8,25H,4,9-14H2,1-3H3
InChIKeyLAIKGVSXAURFAU-UHFFFAOYSA-N
XLogP2.89
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone 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]propan-1-one
CID 127248969
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
[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
1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol
CID 127248998
2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide
CID 127248938
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
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
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol
CID 127252163

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]-2-methoxyethanone?
The IUPAC name of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone (CID 127248974) is 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is LAIKGVSXAURFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15-18(13-28-17-7-5-16(27-3)6-8-17)29-20(22-15)21(25)9-4-11-23(12-10-21)19(24)14-26-2/h5-8,25H,4,9-14H2,1-3H3.
What are the key properties of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone?
1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone has a molecular weight of 420.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-methoxyethanone is sourced from PubChem (CID 127248974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).