N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide

C25H18ClN5O4S — CID 118685882

About N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide (PubChem CID 118685882) has the molecular formula C25H18ClN5O4S and a molecular weight of 519.97 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide
• PubChem CID: 118685882
• Molecular Formula: C25H18ClN5O4S
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide
• SMILES: O=C(Nc1cnc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O)c1ccsc1
• InChI: InChI=1S/C25H18ClN5O4S/c26-18-3-1-16(2-4-18)14-31-24(33)21(29-23(32)17-10-12-36-15-17)13-27-25(31)28-19-5-7-20(8-6-19)35-22-9-11-34-30-22/h1-13,15H,14H2,(H,27,28)(H,29,32)
• InChIKey: KPLUDOBCYWAPAQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 111.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide?

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide (CID 118685882) is N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide.

What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide?

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide is O=C(Nc1cnc(Nc2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O)c1ccsc1.

What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide?

The InChIKey is KPLUDOBCYWAPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O4S/c26-18-3-1-16(2-4-18)14-31-24(33)21(29-23(32)17-10-12-36-15-17)13-27-25(31)28-19-5-7-20(8-6-19)35-22-9-11-34-30-22/h1-13,15H,14H2,(H,27,28)(H,29,32).

What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide?

N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide has a molecular weight of 519.97 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]thiophene-3-carboxamide is sourced from PubChem (CID 118685882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).