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

C19H14FN3O4S — CID 18568131

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

N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 18568131) has the molecular formula C19H14FN3O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 18568131
• Molecular Formula: C19H14FN3O4S
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.07
• IUPAC Name: N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)Nc1ccc(F)cc1
• InChI: InChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)21-17(24)8-14-9-28-19(22-14)23-18(25)11-1-6-15-16(7-11)27-10-26-15/h1-7,9H,8,10H2,(H,21,24)(H,22,23,25)
• InChIKey: XMJYAGDBPVOFNJ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 18568131) is N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)Nc1ccc(F)cc1.

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

The InChIKey is XMJYAGDBPVOFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)21-17(24)8-14-9-28-19(22-14)23-18(25)11-1-6-15-16(7-11)27-10-26-15/h1-7,9H,8,10H2,(H,21,24)(H,22,23,25).

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

N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18568131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).