7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide

C18H25ClN2OS — CID 90629870

IUPAC7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCCC1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2OS/c19-16-9-5-4-8-15(16)17-10-11-21(12-13-23-17)18(22)20-14-6-2-1-3-7-14/h4-5,8-9,14,17H,1-3,6-7,10-13H2,(H,20,22)
InChIKeyIWLXNANLEOFNAN-UHFFFAOYSA-N
MW352.93 g/mol
LogP4.86
Rot. Bonds2

About 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide

7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide (PubChem CID 90629870) has the molecular formula C18H25ClN2OS and a molecular weight of 352.93 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
PubChem CID90629870
Molecular FormulaC18H25ClN2OS
Molecular Weight352.93 g/mol
Exact Mass352.14
IUPAC Name7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCCC1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2OS/c19-16-9-5-4-8-15(16)17-10-11-21(12-13-23-17)18(22)20-14-6-2-1-3-7-14/h4-5,8-9,14,17H,1-3,6-7,10-13H2,(H,20,22)
InChIKeyIWLXNANLEOFNAN-UHFFFAOYSA-N
XLogP4.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.93
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630390
N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629872
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide
CID 90629886
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
4-(2-chlorophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 17412310
1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 99878706
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide (CID 90629870) is 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide is O=C(NC1CCCCC1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide?
The InChIKey is IWLXNANLEOFNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2OS/c19-16-9-5-4-8-15(16)17-10-11-21(12-13-23-17)18(22)20-14-6-2-1-3-7-14/h4-5,8-9,14,17H,1-3,6-7,10-13H2,(H,20,22).
What are the key properties of 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide?
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide has a molecular weight of 352.93 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90629870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).