N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

C18H18N2O2S2 — CID 110221710

IUPACN-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2
InChIInChI=1S/C18H18N2O2S2/c1-12-7-16-17(22-11-21-16)8-13(12)10-20-15(18-19-4-6-24-18)9-14-3-2-5-23-14/h2-8,15,20H,9-11H2,1H3
InChIKeyAFAWVWFYYOYLNJ-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.32
Rot. Bonds6

About N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (PubChem CID 110221710) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
PubChem CID110221710
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC NameN-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2
InChIInChI=1S/C18H18N2O2S2/c1-12-7-16-17(22-11-21-16)8-13(12)10-20-15(18-19-4-6-24-18)9-14-3-2-5-23-14/h2-8,15,20H,9-11H2,1H3
InChIKeyAFAWVWFYYOYLNJ-UHFFFAOYSA-N
XLogP4.32
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (CID 110221710) is N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is Cc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.
What is the InChIKey of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The InChIKey is AFAWVWFYYOYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-12-7-16-17(22-11-21-16)8-13(12)10-20-15(18-19-4-6-24-18)9-14-3-2-5-23-14/h2-8,15,20H,9-11H2,1H3.
What are the key properties of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine has a molecular weight of 358.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 110221710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).