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

C16H20N2O2S — CID 63242335

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
SMILESCC(NCCc1nccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O2S/c1-12(17-6-5-16-18-7-10-21-16)13-3-4-14-15(11-13)20-9-2-8-19-14/h3-4,7,10-12,17H,2,5-6,8-9H2,1H3
InChIKeySUUFZVVAKILOAY-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.20
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine (PubChem CID 63242335) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
PubChem CID63242335
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
SMILESCC(NCCc1nccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O2S/c1-12(17-6-5-16-18-7-10-21-16)13-3-4-14-15(11-13)20-9-2-8-19-14/h3-4,7,10-12,17H,2,5-6,8-9H2,1H3
InChIKeySUUFZVVAKILOAY-UHFFFAOYSA-N
XLogP3.20
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 49460202
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894463
1-(4-methylsulfanylphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63241921
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 97230770
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716126
1-(4-propan-2-yloxyphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242424
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 64988722

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine (CID 63242335) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine is CC(NCCc1nccs1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
The InChIKey is SUUFZVVAKILOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(17-6-5-16-18-7-10-21-16)13-3-4-14-15(11-13)20-9-2-8-19-14/h3-4,7,10-12,17H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine has a molecular weight of 304.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine is sourced from PubChem (CID 63242335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).