N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

C₁₃H₁₂N₂O₃S — CID 47044607

About N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 47044607) has the molecular formula C₁₃H₁₂N₂O₃S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 47044607
• Molecular Formula: C₁₃H₁₂N₂O₃S
• Molecular Weight: 276.32 g/mol
• Exact Mass: 276.06
• IUPAC Name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1nc(CNC(=O)c2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C13H12N2O3S/c1-8-15-10(6-19-8)5-14-13(16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3,(H,14,16)
• InChIKey: FHYBVABPLOGGGL-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.32
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 47044607) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cc1nc(CNC(=O)c2ccc3c(c2)OCO3)cs1.

What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is FHYBVABPLOGGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-15-10(6-19-8)5-14-13(16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3,(H,14,16).

What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 276.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 47044607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 47044607 — identifiers, structure, computed properties (public domain)

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