5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C21H18ClN3O4S — CID 69251890

About 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 69251890) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 69251890
• Molecular Formula: C21H18ClN3O4S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.07
• IUPAC Name: 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• SMILES: COc1c[nH]c(=O)c(-c2ccc(C3=NOC(CNC(=O)c4ccc(Cl)s4)C3)cc2)c1
• InChI: InChI=1S/C21H18ClN3O4S/c1-28-14-8-16(20(26)23-10-14)12-2-4-13(5-3-12)17-9-15(29-25-17)11-24-21(27)18-6-7-19(22)30-18/h2-8,10,15H,9,11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: AJOQGJRGVODGPB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 69251890) is 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is COc1c[nH]c(=O)c(-c2ccc(C3=NOC(CNC(=O)c4ccc(Cl)s4)C3)cc2)c1.

What is the InChIKey of 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The InChIKey is AJOQGJRGVODGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-28-14-8-16(20(26)23-10-14)12-2-4-13(5-3-12)17-9-15(29-25-17)11-24-21(27)18-6-7-19(22)30-18/h2-8,10,15H,9,11H2,1H3,(H,23,26)(H,24,27).

What are the key properties of 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 443.91 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 69251890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).