1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one

C23H31FN2O3S — CID 124999877

IUPAC1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one
SMILESCc1nc([C@]2(O)CCCN(C(=O)CC(C)C)CC2)sc1CCOc1ccc(F)cc1
InChIInChI=1S/C23H31FN2O3S/c1-16(2)15-21(27)26-12-4-10-23(28,11-13-26)22-25-17(3)20(30-22)9-14-29-19-7-5-18(24)6-8-19/h5-8,16,28H,4,9-15H2,1-3H3/t23-/m0/s1
InChIKeyRRYFNHAWHHLGMK-QHCPKHFHSA-N
MW434.58 g/mol
LogP4.46
Rot. Bonds7

About 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one

1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one (PubChem CID 124999877) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one
PubChem CID124999877
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one
SMILESCc1nc([C@]2(O)CCCN(C(=O)CC(C)C)CC2)sc1CCOc1ccc(F)cc1
InChIInChI=1S/C23H31FN2O3S/c1-16(2)15-21(27)26-12-4-10-23(28,11-13-26)22-25-17(3)20(30-22)9-14-29-19-7-5-18(24)6-8-19/h5-8,16,28H,4,9-15H2,1-3H3/t23-/m0/s1
InChIKeyRRYFNHAWHHLGMK-QHCPKHFHSA-N
XLogP4.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
[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-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2-methoxyethanone
CID 127248974
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
2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide
CID 127248938
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
(4R)-4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol
CID 125008167
4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol
CID 127252163
1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 155990996
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 66509683

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 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) is 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one is Cc1nc([C@]2(O)CCCN(C(=O)CC(C)C)CC2)sc1CCOc1ccc(F)cc1.
What is the InChIKey of 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is RRYFNHAWHHLGMK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-16(2)15-21(27)26-12-4-10-23(28,11-13-26)22-25-17(3)20(30-22)9-14-29-19-7-5-18(24)6-8-19/h5-8,16,28H,4,9-15H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one?
1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 434.58 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 124999877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).