1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one

C19H28ClNOS — CID 121163519

IUPAC1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClNOS/c1-3-7-15(8-4-2)19(22)21-12-11-18(23-14-13-21)16-9-5-6-10-17(16)20/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3
InChIKeyAQQTYBMCRLBVMV-UHFFFAOYSA-N
MW353.96 g/mol
LogP5.56
Rot. Bonds6

About 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one

1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one (PubChem CID 121163519) has the molecular formula C19H28ClNOS and a molecular weight of 353.96 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
PubChem CID121163519
Molecular FormulaC19H28ClNOS
Molecular Weight353.96 g/mol
Exact Mass353.16
IUPAC Name1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClNOS/c1-3-7-15(8-4-2)19(22)21-12-11-18(23-14-13-21)16-9-5-6-10-17(16)20/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3
InChIKeyAQQTYBMCRLBVMV-UHFFFAOYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.96
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 90629758
1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169060
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 99878706

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one (CID 121163519) is 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one?
The InChIKey is AQQTYBMCRLBVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNOS/c1-3-7-15(8-4-2)19(22)21-12-11-18(23-14-13-21)16-9-5-6-10-17(16)20/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3.
What are the key properties of 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one?
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one has a molecular weight of 353.96 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one is sourced from PubChem (CID 121163519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).