1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone

C20H22ClNO2S — CID 90629758

IUPAC1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClNO2S/c1-15-6-2-5-9-18(15)24-14-20(23)22-11-10-19(25-13-12-22)16-7-3-4-8-17(16)21/h2-9,19H,10-14H2,1H3
InChIKeyMUBBXUVHWGJTAQ-UHFFFAOYSA-N
MW375.92 g/mol
LogP4.73
Rot. Bonds4

About 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone

1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 90629758) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
PubChem CID90629758
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClNO2S/c1-15-6-2-5-9-18(15)24-14-20(23)22-11-10-19(25-13-12-22)16-7-3-4-8-17(16)21/h2-9,19H,10-14H2,1H3
InChIKeyMUBBXUVHWGJTAQ-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 90630129
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide
CID 90629886

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone (CID 90629758) is 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is MUBBXUVHWGJTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-15-6-2-5-9-18(15)24-14-20(23)22-11-10-19(25-13-12-22)16-7-3-4-8-17(16)21/h2-9,19H,10-14H2,1H3.
What are the key properties of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone?
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 375.92 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 90629758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).