N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

C28H21ClN6O4 — CID 155520183

About N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155520183) has the molecular formula C28H21ClN6O4 and a molecular weight of 540.97 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 155520183
• Molecular Formula: C28H21ClN6O4
• Molecular Weight: 540.97 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
• InChI: InChI=1S/C28H21ClN6O4/c1-38-22-10-7-19(8-11-22)32-28(37)33-20-6-2-4-17(14-20)27-34-25(35-39-27)23-12-9-21(15-24(23)29)31-26(36)18-5-3-13-30-16-18/h2-16H,1H3,(H,31,36)(H2,32,33,37)
• InChIKey: XYACQURZHMPZPN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 131.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.97
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155520183) is N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is COc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1.

What is the InChIKey of N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is XYACQURZHMPZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O4/c1-38-22-10-7-19(8-11-22)32-28(37)33-20-6-2-4-17(14-20)27-34-25(35-39-27)23-12-9-21(15-24(23)29)31-26(36)18-5-3-13-30-16-18/h2-16H,1H3,(H,31,36)(H2,32,33,37).

What are the key properties of N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 540.97 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[5-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155520183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).