1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine

C18H23N3O3S — CID 99819545

IUPAC1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCN(Cc1cnc(N2CCOCC2)s1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H23N3O3S/c1-20(11-14-13-23-16-4-2-3-5-17(16)24-14)12-15-10-19-18(25-15)21-6-8-22-9-7-21/h2-5,10,14H,6-9,11-13H2,1H3/t14-/m1/s1
InChIKeyCJQIBXSGDZGOPG-CQSZACIVSA-N
MW361.47 g/mol
LogP2.25
Rot. Bonds5

About 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine

1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 99819545) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID99819545
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCN(Cc1cnc(N2CCOCC2)s1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H23N3O3S/c1-20(11-14-13-23-16-4-2-3-5-17(16)24-14)12-15-10-19-18(25-15)21-6-8-22-9-7-21/h2-5,10,14H,6-9,11-13H2,1H3/t14-/m1/s1
InChIKeyCJQIBXSGDZGOPG-CQSZACIVSA-N
XLogP2.25
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 99819546
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 77091114
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 99929648
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
4-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 95554956
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine
CID 9378611
2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
CID 136902514
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
CID 39895302
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
CID 95724058
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 112804255

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine (CID 99819545) is 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine is CN(Cc1cnc(N2CCOCC2)s1)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is CJQIBXSGDZGOPG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-20(11-14-13-23-16-4-2-3-5-17(16)24-14)12-15-10-19-18(25-15)21-6-8-22-9-7-21/h2-5,10,14H,6-9,11-13H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine?
1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 361.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 99819545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).