(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine

C18H22N2O3S — CID 97333428

IUPAC(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1csc([C@H]2CCCO2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O3S/c1-12(13-4-5-15-17(9-13)23-8-7-22-15)19-10-14-11-24-18(20-14)16-3-2-6-21-16/h4-5,9,11-12,16,19H,2-3,6-8,10H2,1H3/t12-,16-/m1/s1
InChIKeyBUNDBLXGKLNYFN-MLGOLLRUSA-N
MW346.45 g/mol
LogP3.62
Rot. Bonds5

About (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 97333428) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID97333428
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1csc([C@H]2CCCO2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O3S/c1-12(13-4-5-15-17(9-13)23-8-7-22-15)19-10-14-11-24-18(20-14)16-3-2-6-21-16/h4-5,9,11-12,16,19H,2-3,6-8,10H2,1H3/t12-,16-/m1/s1
InChIKeyBUNDBLXGKLNYFN-MLGOLLRUSA-N
XLogP3.62
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

(1R)-N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]-1-phenylethanamine
CID 86782178
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 97230770
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
(1R)-1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methyl]methanamine
CID 97079179
1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methyl]methanamine
CID 71909461
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methanamine
CID 64982766
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60982911
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine (CID 97333428) is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine is C[C@@H](NCc1csc([C@H]2CCCO2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is BUNDBLXGKLNYFN-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12(13-4-5-15-17(9-13)23-8-7-22-15)19-10-14-11-24-18(20-14)16-3-2-6-21-16/h4-5,9,11-12,16,19H,2-3,6-8,10H2,1H3/t12-,16-/m1/s1.
What are the key properties of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 346.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 97333428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).