[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C18H22N2O2S — CID 99876778

IUPAC[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc([C@@H]2CCCCN(C(=O)c3csc(C)n3)C2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-19-17(12-23-13)18(21)20-10-4-3-5-15(11-20)14-6-8-16(22-2)9-7-14/h6-9,12,15H,3-5,10-11H2,1-2H3/t15-/m1/s1
InChIKeyMRYYBMKLFQWQHP-OAHLLOKOSA-N
MW330.45 g/mol
LogP3.87
Rot. Bonds3

About [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 99876778) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID99876778
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc([C@@H]2CCCCN(C(=O)c3csc(C)n3)C2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-19-17(12-23-13)18(21)20-10-4-3-5-15(11-20)14-6-8-16(22-2)9-7-14/h6-9,12,15H,3-5,10-11H2,1-2H3/t15-/m1/s1
InChIKeyMRYYBMKLFQWQHP-OAHLLOKOSA-N
XLogP3.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146878
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
CID 110474094
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[(3S)-3-aminopiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 129371396
(2-methyl-1,3-thiazol-4-yl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110465363
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 99876778) is [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is COc1ccc([C@@H]2CCCCN(C(=O)c3csc(C)n3)C2)cc1.
What is the InChIKey of [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MRYYBMKLFQWQHP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-19-17(12-23-13)18(21)20-10-4-3-5-15(11-20)14-6-8-16(22-2)9-7-14/h6-9,12,15H,3-5,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 330.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 99876778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).