(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

C20H24N2O3S — CID 97079179

IUPAC(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
SMILESc1cc2c(cc1[C@H](NCc1cnc([C@@H]3CCCO3)s1)C1CC1)OCCO2
InChIInChI=1S/C20H24N2O3S/c1-2-17(23-7-1)20-22-12-15(26-20)11-21-19(13-3-4-13)14-5-6-16-18(10-14)25-9-8-24-16/h5-6,10,12-13,17,19,21H,1-4,7-9,11H2/t17-,19+/m0/s1
InChIKeyQNYAUIHIQVATKF-PKOBYXMFSA-N
MW372.49 g/mol
LogP4.01
Rot. Bonds6

About (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

(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 (PubChem CID 97079179) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97079179
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(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
SMILESc1cc2c(cc1[C@H](NCc1cnc([C@@H]3CCCO3)s1)C1CC1)OCCO2
InChIInChI=1S/C20H24N2O3S/c1-2-17(23-7-1)20-22-12-15(26-20)11-21-19(13-3-4-13)14-5-6-16-18(10-14)25-9-8-24-16/h5-6,10,12-13,17,19,21H,1-4,7-9,11H2/t17-,19+/m0/s1
InChIKeyQNYAUIHIQVATKF-PKOBYXMFSA-N
XLogP4.01
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 119111760
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
(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
(1R)-1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methyl-3-pyridinyl)methyl]methanamine
CID 124694431
1-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluoro-3-methylphenyl)methyl]methanamine
CID 119121939
N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60982911
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
N-[2,3-dihydro-1,4-benzodioxin-6-yl(oxolan-2-yl)methyl]propan-1-amine
CID 43495861
2-[2-(oxolan-2-yl)-1,3-thiazol-5-yl]ethanamine
CID 115021526
[cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105204466

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1cc2c(cc1[C@H](NCc1cnc([C@@H]3CCCO3)s1)C1CC1)OCCO2.
What is the InChIKey of (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?
The InChIKey is QNYAUIHIQVATKF-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-17(23-7-1)20-22-12-15(26-20)11-21-19(13-3-4-13)14-5-6-16-18(10-14)25-9-8-24-16/h5-6,10,12-13,17,19,21H,1-4,7-9,11H2/t17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97079179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).