5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine

C17H23N3O2S — CID 119114085

IUPAC5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNC(C)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H23N3O2S/c1-4-20(5-2)17-19-10-14(23-17)9-18-12(3)13-6-7-15-16(8-13)22-11-21-15/h6-8,10,12,18H,4-5,9,11H2,1-3H3
InChIKeyXUWZOCOVTHEOQP-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.57
Rot. Bonds7

About 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine

5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine (PubChem CID 119114085) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
PubChem CID119114085
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNC(C)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H23N3O2S/c1-4-20(5-2)17-19-10-14(23-17)9-18-12(3)13-6-7-15-16(8-13)22-11-21-15/h6-8,10,12,18H,4-5,9,11H2,1-3H3
InChIKeyXUWZOCOVTHEOQP-UHFFFAOYSA-N
XLogP3.57
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-5-[(1-pyridin-4-ylethylamino)methyl]-1,3-thiazol-2-amine
CID 43766835
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60982911
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43434017
(2R)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-2-phenylethanol
CID 103766281
1-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 62762166
1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106393940
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N,N-diethyl-5-[(5-methylhexan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 43767177
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 78961443
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine (CID 119114085) is 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine is CCN(CC)c1ncc(CNC(C)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The InChIKey is XUWZOCOVTHEOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-20(5-2)17-19-10-14(23-17)9-18-12(3)13-6-7-15-16(8-13)22-11-21-15/h6-8,10,12,18H,4-5,9,11H2,1-3H3.
What are the key properties of 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine?
5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine has a molecular weight of 333.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 119114085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).