N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C19H17BrN2O2S — CID 112773596

IUPACN-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESBrc1cccc(-c2nc(CNCc3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C19H17BrN2O2S/c20-15-3-1-2-14(9-15)19-22-16(12-25-19)11-21-10-13-4-5-17-18(8-13)24-7-6-23-17/h1-5,8-9,12,21H,6-7,10-11H2
InChIKeyWASVXSJMTNRPHO-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.63
Rot. Bonds5

About N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 112773596) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound NameN-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID112773596
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC NameN-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESBrc1cccc(-c2nc(CNCc3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C19H17BrN2O2S/c20-15-3-1-2-14(9-15)19-22-16(12-25-19)11-21-10-13-4-5-17-18(8-13)24-7-6-23-17/h1-5,8-9,12,21H,6-7,10-11H2
InChIKeyWASVXSJMTNRPHO-UHFFFAOYSA-N
XLogP4.63
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041197
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol
CID 116889576
N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide
CID 119111398
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide
CID 119111004
2-(3-bromophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511692
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
1-naphthalen-1-yl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 90124709
1-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropan-2-amine
CID 116888250
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 112773596) is N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is Brc1cccc(-c2nc(CNCc3ccc4c(c3)OCCO4)cs2)c1.
What is the InChIKey of N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is WASVXSJMTNRPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c20-15-3-1-2-14(9-15)19-22-16(12-25-19)11-21-10-13-4-5-17-18(8-13)24-7-6-23-17/h1-5,8-9,12,21H,6-7,10-11H2.
What are the key properties of N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 417.33 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 112773596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).