1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine

C22H24N2O3S — CID 39895302

IUPAC1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
SMILESCCOc1ccc(-c2nc(CN(C)C[C@H]3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-25-18-10-8-16(9-11-18)22-23-17(15-28-22)12-24(2)13-19-14-26-20-6-4-5-7-21(20)27-19/h4-11,15,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyJVJWJAQUTLRZCW-IBGZPJMESA-N
MW396.51 g/mol
LogP4.48
Rot. Bonds7

About 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine

1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine (PubChem CID 39895302) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
PubChem CID39895302
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
SMILESCCOc1ccc(-c2nc(CN(C)C[C@H]3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-25-18-10-8-16(9-11-18)22-23-17(15-28-22)12-24(2)13-19-14-26-20-6-4-5-7-21(20)27-19/h4-11,15,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyJVJWJAQUTLRZCW-IBGZPJMESA-N
XLogP4.48
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(4-ethoxyphenyl)-1,3-thiazole;hydrochloride
CID 2836276
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 4789351
N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 55387548
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119
N-(cyclohexylmethyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 55585906
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 51873142
N-[(2-chlorophenyl)methyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 46586397
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888129
1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-naphthalen-2-yloxypropan-2-ol
CID 18153416
2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
CID 136902514
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989968

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine (CID 39895302) is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine is CCOc1ccc(-c2nc(CN(C)C[C@H]3COc4ccccc4O3)cs2)cc1.
What is the InChIKey of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine?
The InChIKey is JVJWJAQUTLRZCW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-25-18-10-8-16(9-11-18)22-23-17(15-28-22)12-24(2)13-19-14-26-20-6-4-5-7-21(20)27-19/h4-11,15,19H,3,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine?
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine has a molecular weight of 396.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 39895302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).