N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide

C18H14N4O5S — CID 16881678

About N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide

N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 16881678) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 16881678
• Molecular Formula: C18H14N4O5S
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.07
• IUPAC Name: N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
• SMILES: O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N4O5S/c23-15-4-1-10(7-19-15)17(25)22-18-21-12(8-28-18)6-16(24)20-11-2-3-13-14(5-11)27-9-26-13/h1-5,7-8H,6,9H2,(H,19,23)(H,20,24)(H,21,22,25)
• InChIKey: FDSACWPXOSJALT-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.40
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide (CID 16881678) is N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide is O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?

The InChIKey is FDSACWPXOSJALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c23-15-4-1-10(7-19-15)17(25)22-18-21-12(8-28-18)6-16(24)20-11-2-3-13-14(5-11)27-9-26-13/h1-5,7-8H,6,9H2,(H,19,23)(H,20,24)(H,21,22,25).

What are the key properties of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?

N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 16881678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).