cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

C15H26N2OS — CID 71801742

IUPACcyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)CC1CSCCCN1C(=O)C1CC=CCC1
InChIInChI=1S/C15H26N2OS/c1-16(2)11-14-12-19-10-6-9-17(14)15(18)13-7-4-3-5-8-13/h3-4,13-14H,5-12H2,1-2H3
InChIKeyNUIPECUUPACDKA-UHFFFAOYSA-N
MW282.45 g/mol
LogP2.24
Rot. Bonds3

About cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (PubChem CID 71801742) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
PubChem CID71801742
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Namecyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)CC1CSCCCN1C(=O)C1CC=CCC1
InChIInChI=1S/C15H26N2OS/c1-16(2)11-14-12-19-10-6-9-17(14)15(18)13-7-4-3-5-8-13/h3-4,13-14H,5-12H2,1-2H3
InChIKeyNUIPECUUPACDKA-UHFFFAOYSA-N
XLogP2.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (CID 71801742) is cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is CN(C)CC1CSCCCN1C(=O)C1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The InChIKey is NUIPECUUPACDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-16(2)11-14-12-19-10-6-9-17(14)15(18)13-7-4-3-5-8-13/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone has a molecular weight of 282.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 71801742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).