N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide

C16H12N2O3S2 — CID 8869276

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccsc2)n1
InChIInChI=1S/C16H12N2O3S2/c19-15(12-8-23-16(18-12)11-3-4-22-7-11)17-6-10-1-2-13-14(5-10)21-9-20-13/h1-5,7-8H,6,9H2,(H,17,19)
InChIKeyXPJQLOWVBVPJGH-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.53
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 8869276) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
PubChem CID8869276
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccsc2)n1
InChIInChI=1S/C16H12N2O3S2/c19-15(12-8-23-16(18-12)11-3-4-22-7-11)17-6-10-1-2-13-14(5-10)21-9-20-13/h1-5,7-8H,6,9H2,(H,17,19)
InChIKeyXPJQLOWVBVPJGH-UHFFFAOYSA-N
XLogP3.53
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42865772
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46065946
N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide
CID 6502069
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46066297
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
N-(1H-pyrrol-3-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 106385182
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 60554830
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 42866355
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775958
N-ethyl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 51229416

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide (CID 8869276) is N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccsc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is XPJQLOWVBVPJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c19-15(12-8-23-16(18-12)11-3-4-22-7-11)17-6-10-1-2-13-14(5-10)21-9-20-13/h1-5,7-8H,6,9H2,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 8869276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).