N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide

C20H18N2O4S — CID 46948040

IUPACN-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(C(NC(C)=O)c2nc(-c3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C20H18N2O4S/c1-12(23)21-19(14-4-3-5-15(8-14)24-2)20-22-16(10-27-20)13-6-7-17-18(9-13)26-11-25-17/h3-10,19H,11H2,1-2H3,(H,21,23)
InChIKeyWHKHEXKAAUGYOZ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.77
Rot. Bonds5

About N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide

N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide (PubChem CID 46948040) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide
PubChem CID46948040
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(C(NC(C)=O)c2nc(-c3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C20H18N2O4S/c1-12(23)21-19(14-4-3-5-15(8-14)24-2)20-22-16(10-27-20)13-6-7-17-18(9-13)26-11-25-17/h3-10,19H,11H2,1-2H3,(H,21,23)
InChIKeyWHKHEXKAAUGYOZ-UHFFFAOYSA-N
XLogP3.77
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide (CID 46948040) is N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide is COc1cccc(C(NC(C)=O)c2nc(-c3ccc4c(c3)OCO4)cs2)c1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide?
The InChIKey is WHKHEXKAAUGYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12(23)21-19(14-4-3-5-15(8-14)24-2)20-22-16(10-27-20)13-6-7-17-18(9-13)26-11-25-17/h3-10,19H,11H2,1-2H3,(H,21,23).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide?
N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide has a molecular weight of 382.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46948040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).