(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

C17H22N2O3S — CID 94600233

IUPAC(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCOc1cc(CN[C@@H](C)c2sc(C)nc2C)cc2c1OCCO2
InChIInChI=1S/C17H22N2O3S/c1-10(17-11(2)19-12(3)23-17)18-9-13-7-14(20-4)16-15(8-13)21-5-6-22-16/h7-8,10,18H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyUWMQJVXRFUNDRB-JTQLQIEISA-N
MW334.44 g/mol
LogP3.39
Rot. Bonds5

About (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine

(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (PubChem CID 94600233) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
PubChem CID94600233
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
SMILESCOc1cc(CN[C@@H](C)c2sc(C)nc2C)cc2c1OCCO2
InChIInChI=1S/C17H22N2O3S/c1-10(17-11(2)19-12(3)23-17)18-9-13-7-14(20-4)16-15(8-13)21-5-6-22-16/h7-8,10,18H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyUWMQJVXRFUNDRB-JTQLQIEISA-N
XLogP3.39
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598633
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxyphenol
CID 61061276
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841336
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-naphthalen-1-ylethanamine
CID 60590247
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 106787199
(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 41117256
N-[(2,5-dimethoxyphenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 61059007
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 55149649

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine (CID 94600233) is (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is COc1cc(CN[C@@H](C)c2sc(C)nc2C)cc2c1OCCO2.
What is the InChIKey of (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
The InChIKey is UWMQJVXRFUNDRB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-10(17-11(2)19-12(3)23-17)18-9-13-7-14(20-4)16-15(8-13)21-5-6-22-16/h7-8,10,18H,5-6,9H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine?
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine has a molecular weight of 334.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine is sourced from PubChem (CID 94600233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).