4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide

C22H17Cl2F3N4O3S — CID 166155878

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 166155878) has the molecular formula C22H17Cl2F3N4O3S and a molecular weight of 545.37 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide
• PubChem CID: 166155878
• Molecular Formula: C22H17Cl2F3N4O3S
• Molecular Weight: 545.37 g/mol
• Exact Mass: 544.04
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide
• SMILES: CNC(=O)[C@@H](C)NC(=O)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccsc12
• InChI: InChI=1S/C22H17Cl2F3N4O3S/c1-10(19(32)28-2)30-20(33)15-9-29-17(14-3-4-35-18(14)15)16-8-21(34-31-16,22(25,26)27)11-5-12(23)7-13(24)6-11/h3-7,9-10H,8H2,1-2H3,(H,28,32)(H,30,33)/t10-,21?/m1/s1
• InChIKey: JRHUSRFKMAJTRR-KXPFFURISA-N
• XLogP: 5.05
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.37
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide (CID 166155878) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide is CNC(=O)[C@@H](C)NC(=O)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccsc12.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide?

The InChIKey is JRHUSRFKMAJTRR-KXPFFURISA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O3S/c1-10(19(32)28-2)30-20(33)15-9-29-17(14-3-4-35-18(14)15)16-8-21(34-31-16,22(25,26)27)11-5-12(23)7-13(24)6-11/h3-7,9-10H,8H2,1-2H3,(H,28,32)(H,30,33)/t10-,21?/m1/s1.

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 545.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 166155878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).