3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H17BrF2N4O3S — CID 19495659

About 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495659) has the molecular formula C22H17BrF2N4O3S and a molecular weight of 535.37 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 19495659
• Molecular Formula: C22H17BrF2N4O3S
• Molecular Weight: 535.37 g/mol
• Exact Mass: 534.02
• IUPAC Name: 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)C1CC(c2cccc(Br)c2)=NO1
• InChI: InChI=1S/C22H17BrF2N4O3S/c23-11-3-1-2-10(6-11)13-8-15(32-29-13)21(31)28-17-16-12(9-4-5-9)7-14(19(24)25)27-22(16)33-18(17)20(26)30/h1-3,6-7,9,15,19H,4-5,8H2,(H2,26,30)(H,28,31)
• InChIKey: QMUWOEPFKOILLP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 106.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495659) is 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)C1CC(c2cccc(Br)c2)=NO1.

What is the InChIKey of 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is QMUWOEPFKOILLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N4O3S/c23-11-3-1-2-10(6-11)13-8-15(32-29-13)21(31)28-17-16-12(9-4-5-9)7-14(19(24)25)27-22(16)33-18(17)20(26)30/h1-3,6-7,9,15,19H,4-5,8H2,(H2,26,30)(H,28,31).

What are the key properties of 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 535.37 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-N-[2-carbamoyl-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridin-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).