N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C14H16N2O2S — CID 64988722

IUPACN-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)c1nccs1
InChIInChI=1S/C14H16N2O2S/c1-10(14-15-5-8-19-14)16-11-3-4-12-13(9-11)18-7-2-6-17-12/h3-5,8-10,16H,2,6-7H2,1H3
InChIKeyGEOUYQOWDRUZKG-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.48
Rot. Bonds3

About N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 64988722) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID64988722
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)c1nccs1
InChIInChI=1S/C14H16N2O2S/c1-10(14-15-5-8-19-14)16-11-3-4-12-13(9-11)18-7-2-6-17-12/h3-5,8-10,16H,2,6-7H2,1H3
InChIKeyGEOUYQOWDRUZKG-UHFFFAOYSA-N
XLogP3.48
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 106756822
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 51078417
2-fluoro-1-N-methyl-1-N-propan-2-yl-4-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,4-diamine
CID 64993719
4-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993028
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 64993019
N-[4-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]acetamide
CID 64988274
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 63992421
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 64988722) is N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CC(Nc1ccc2c(c1)OCCCO2)c1nccs1.
What is the InChIKey of N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is GEOUYQOWDRUZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10(14-15-5-8-19-14)16-11-3-4-12-13(9-11)18-7-2-6-17-12/h3-5,8-10,16H,2,6-7H2,1H3.
What are the key properties of N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 276.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 64988722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).