N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C16H22N2O2S — CID 106164830

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2ccc3c(c2)OCCCO3)=N1
InChIInChI=1S/C16H22N2O2S/c1-3-16(2)7-10-21-15(18-16)17-12-5-6-13-14(11-12)20-9-4-8-19-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyCWXJWHRNUXDKQB-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.92
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 106164830) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID106164830
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2ccc3c(c2)OCCCO3)=N1
InChIInChI=1S/C16H22N2O2S/c1-3-16(2)7-10-21-15(18-16)17-12-5-6-13-14(11-12)20-9-4-8-19-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyCWXJWHRNUXDKQB-UHFFFAOYSA-N
XLogP3.92
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165018
2-[4-[(4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-yl)amino]phenyl]acetonitrile
CID 106165920
N-(2,5-difluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164877
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133425112
4-ethyl-N-(5-fluoro-2-methylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165078
N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106166842
4-ethyl-N-(3-iodophenyl)-4-methyl-5H-1,3-thiazol-2-amine
CID 64556048
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine
CID 62524659
4-ethyl-4-methyl-N-(4-pyrrolidin-1-ylphenyl)-5H-1,3-thiazol-2-amine
CID 64551733
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43385958
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 106164830) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is CCC1(C)CCSC(Nc2ccc3c(c2)OCCCO3)=N1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is CWXJWHRNUXDKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-16(2)7-10-21-15(18-16)17-12-5-6-13-14(11-12)20-9-4-8-19-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 306.43 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 106164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).