1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one

C21H27ClN2O4S — CID 124996116

IUPAC1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@](O)(c2nc(C)c(COc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H27ClN2O4S/c1-15-18(14-28-17-6-4-16(22)5-7-17)29-20(23-15)21(26)9-3-11-24(12-10-21)19(25)8-13-27-2/h4-7,26H,3,8-14H2,1-2H3/t21-/m1/s1
InChIKeyQQWFLPBPBJLHAS-OAQYLSRUSA-N
MW438.98 g/mol
LogP3.92
Rot. Bonds7

About 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one

1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one (PubChem CID 124996116) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
PubChem CID124996116
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@](O)(c2nc(C)c(COc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H27ClN2O4S/c1-15-18(14-28-17-6-4-16(22)5-7-17)29-20(23-15)21(26)9-3-11-24(12-10-21)19(25)8-13-27-2/h4-7,26H,3,8-14H2,1-2H3/t21-/m1/s1
InChIKeyQQWFLPBPBJLHAS-OAQYLSRUSA-N
XLogP3.92
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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]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-[(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-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol
CID 127252163
[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
ethyl 1-[3-(4-chlorophenoxy)propanoyl]-4-hydroxypiperidine-4-carboxylate
CID 136528260
2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide
CID 127248938
4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753352
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one (CID 124996116) is 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC[C@](O)(c2nc(C)c(COc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The InChIKey is QQWFLPBPBJLHAS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-15-18(14-28-17-6-4-16(22)5-7-17)29-20(23-15)21(26)9-3-11-24(12-10-21)19(25)8-13-27-2/h4-7,26H,3,8-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one has a molecular weight of 438.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 124996116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).