N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

C19H28N2O3S — CID 128683674

IUPACN-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(C2CCCCC2)cc1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C19H28N2O3S/c22-19(21-11-4-13-25(23,24)14-12-21)20-15-16-7-9-18(10-8-16)17-5-2-1-3-6-17/h7-10,17H,1-6,11-15H2,(H,20,22)
InChIKeyQPCGTOQVCBMBAY-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.06
Rot. Bonds3

About N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 128683674) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID128683674
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(C2CCCCC2)cc1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C19H28N2O3S/c22-19(21-11-4-13-25(23,24)14-12-21)20-15-16-7-9-18(10-8-16)17-5-2-1-3-6-17/h7-10,17H,1-6,11-15H2,(H,20,22)
InChIKeyQPCGTOQVCBMBAY-UHFFFAOYSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 128683674) is N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is O=C(NCc1ccc(C2CCCCC2)cc1)N1CCCS(=O)(=O)CC1.
What is the InChIKey of N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is QPCGTOQVCBMBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c22-19(21-11-4-13-25(23,24)14-12-21)20-15-16-7-9-18(10-8-16)17-5-2-1-3-6-17/h7-10,17H,1-6,11-15H2,(H,20,22).
What are the key properties of N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 364.51 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 128683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).