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

C18H18N2O3S2 — CID 110221703

IUPACN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2
InChIInChI=1S/C18H18N2O3S2/c1-21-15-9-17-16(22-11-23-17)7-12(15)10-20-14(18-19-4-6-25-18)8-13-3-2-5-24-13/h2-7,9,14,20H,8,10-11H2,1H3
InChIKeyUFDLODKLPQVNSB-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.02
Rot. Bonds7

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

N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (PubChem CID 110221703) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
PubChem CID110221703
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2
InChIInChI=1S/C18H18N2O3S2/c1-21-15-9-17-16(22-11-23-17)7-12(15)10-20-14(18-19-4-6-25-18)8-13-3-2-5-24-13/h2-7,9,14,20H,8,10-11H2,1H3
InChIKeyUFDLODKLPQVNSB-UHFFFAOYSA-N
XLogP4.02
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (CID 110221703) is N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is COc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.
What is the InChIKey of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The InChIKey is UFDLODKLPQVNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-21-15-9-17-16(22-11-23-17)7-12(15)10-20-14(18-19-4-6-25-18)8-13-3-2-5-24-13/h2-7,9,14,20H,8,10-11H2,1H3.
What are the key properties of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine has a molecular weight of 374.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 110221703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).