2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone

C20H23NO2S — CID 90631305

IUPAC2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
SMILESCc1ccccc1C1CCN(C(=O)C(O)c2ccccc2)CCS1
InChIInChI=1S/C20H23NO2S/c1-15-7-5-6-10-17(15)18-11-12-21(13-14-24-18)20(23)19(22)16-8-3-2-4-9-16/h2-10,18-19,22H,11-14H2,1H3
InChIKeyKQHDZJRSNOOOPM-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.74
Rot. Bonds3

About 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone

2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone (PubChem CID 90631305) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
PubChem CID90631305
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
SMILESCc1ccccc1C1CCN(C(=O)C(O)c2ccccc2)CCS1
InChIInChI=1S/C20H23NO2S/c1-15-7-5-6-10-17(15)18-11-12-21(13-14-24-18)20(23)19(22)16-8-3-2-4-9-16/h2-10,18-19,22H,11-14H2,1H3
InChIKeyKQHDZJRSNOOOPM-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
2-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 111539102
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
CID 90631095
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone?
The IUPAC name of 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone (CID 90631305) is 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone.
What is the SMILES notation for 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone?
The canonical SMILES for 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone is Cc1ccccc1C1CCN(C(=O)C(O)c2ccccc2)CCS1.
What is the InChIKey of 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone?
The InChIKey is KQHDZJRSNOOOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-15-7-5-6-10-17(15)18-11-12-21(13-14-24-18)20(23)19(22)16-8-3-2-4-9-16/h2-10,18-19,22H,11-14H2,1H3.
What are the key properties of 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone?
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone has a molecular weight of 341.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone is sourced from PubChem (CID 90631305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).