N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C18H14N2O3S — CID 71801661

IUPACN-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(-c2nccs2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O3S/c21-17(13-4-5-15-16(9-13)23-11-22-15)20-10-12-2-1-3-14(8-12)18-19-6-7-24-18/h1-9H,10-11H2,(H,20,21)
InChIKeyVQOZGRDAWGRARZ-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.47
Rot. Bonds4

About N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71801661) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71801661
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(-c2nccs2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O3S/c21-17(13-4-5-15-16(9-13)23-11-22-15)20-10-12-2-1-3-14(8-12)18-19-6-7-24-18/h1-9H,10-11H2,(H,20,21)
InChIKeyVQOZGRDAWGRARZ-UHFFFAOYSA-N
XLogP3.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 110443683
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
N-[(5-pyridin-3-yl-3-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 131701996
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91625618
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-thiazol-2-yl)benzamide
CID 110372177
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 157016298
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 1329977
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
2,2-diphenyl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 54774183
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 71801661) is N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1cccc(-c2nccs2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VQOZGRDAWGRARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-17(13-4-5-15-16(9-13)23-11-22-15)20-10-12-2-1-3-14(8-12)18-19-6-7-24-18/h1-9H,10-11H2,(H,20,21).
What are the key properties of N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71801661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).