N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

C19H20N2O3S2 — CID 110221722

IUPACN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCCO2
InChIInChI=1S/C19H20N2O3S2/c1-22-16-11-18-17(23-5-6-24-18)9-13(16)12-21-15(19-20-4-8-26-19)10-14-3-2-7-25-14/h2-4,7-9,11,15,21H,5-6,10,12H2,1H3
InChIKeyGPTYYCBYUBKNEE-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.06
Rot. Bonds7

About N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (PubChem CID 110221722) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
PubChem CID110221722
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCCO2
InChIInChI=1S/C19H20N2O3S2/c1-22-16-11-18-17(23-5-6-24-18)9-13(16)12-21-15(19-20-4-8-26-19)10-14-3-2-7-25-14/h2-4,7-9,11,15,21H,5-6,10,12H2,1H3
InChIKeyGPTYYCBYUBKNEE-UHFFFAOYSA-N
XLogP4.06
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (CID 110221722) is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is COc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCCO2.
What is the InChIKey of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The InChIKey is GPTYYCBYUBKNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-22-16-11-18-17(23-5-6-24-18)9-13(16)12-21-15(19-20-4-8-26-19)10-14-3-2-7-25-14/h2-4,7-9,11,15,21H,5-6,10,12H2,1H3.
What are the key properties of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine has a molecular weight of 388.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 110221722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).