4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide

C20H28N2O2S — CID 11111185

IUPAC4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)CSCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H28N2O2S/c1-20(19(24)21-17-10-6-3-7-11-17)15-25-13-12-18(23)22(20)14-16-8-4-2-5-9-16/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,24)
InChIKeyZDYFWYQLXRZJAC-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.36
Rot. Bonds4

About 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide

4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 11111185) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID11111185
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)CSCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H28N2O2S/c1-20(19(24)21-17-10-6-3-7-11-17)15-25-13-12-18(23)22(20)14-16-8-4-2-5-9-16/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,24)
InChIKeyZDYFWYQLXRZJAC-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
CID 11058347
4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxothiomorpholine-3-carboxamide
CID 12013366
(5aR,9aS)-5-benzyl-N-cyclohexyl-4-oxo-3,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]thiazepine-5a-carboxamide
CID 9497472
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 4108715
(2S)-N-cyclopentyl-1-[(3-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92719907
N-cyclooctyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 20968052
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
(6R)-5-benzyl-2-tert-butyl-N-cyclohexyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738731
(3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739589
10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514727
(11R)-10-benzyl-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721352
(3R)-2-benzyl-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704259

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide (CID 11111185) is 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide is CC1(C(=O)NC2CCCCC2)CSCCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is ZDYFWYQLXRZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-20(19(24)21-17-10-6-3-7-11-17)15-25-13-12-18(23)22(20)14-16-8-4-2-5-9-16/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,24).
What are the key properties of 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 360.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 11111185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).