N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine

C16H20N2O2S — CID 75439171

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCCN(Cc1cccc2c1OCCO2)Cc1scnc1C
InChIInChI=1S/C16H20N2O2S/c1-3-18(10-15-12(2)17-11-21-15)9-13-5-4-6-14-16(13)20-8-7-19-14/h4-6,11H,3,7-10H2,1-2H3
InChIKeyCGPSHDYNULBGMI-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.24
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine (PubChem CID 75439171) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
PubChem CID75439171
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCCN(Cc1cccc2c1OCCO2)Cc1scnc1C
InChIInChI=1S/C16H20N2O2S/c1-3-18(10-15-12(2)17-11-21-15)9-13-5-4-6-14-16(13)20-8-7-19-14/h4-6,11H,3,7-10H2,1-2H3
InChIKeyCGPSHDYNULBGMI-UHFFFAOYSA-N
XLogP3.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine (CID 75439171) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine is CCN(Cc1cccc2c1OCCO2)Cc1scnc1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine?
The InChIKey is CGPSHDYNULBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-18(10-15-12(2)17-11-21-15)9-13-5-4-6-14-16(13)20-8-7-19-14/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine has a molecular weight of 304.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 75439171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).