2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one

C25H24ClF4N5O2S — CID 175319388

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 175319388) has the molecular formula C25H24ClF4N5O2S and a molecular weight of 570.01 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 175319388
• Molecular Formula: C25H24ClF4N5O2S
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.13
• IUPAC Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CC(C(=O)N1CCC(c2nc(C3=NO[C@H](c4ccccc4Cl)C3)cs2)CC1)n1nc(C(F)F)cc1C(F)F
• InChI: InChI=1S/C25H24ClF4N5O2S/c1-13(35-20(23(29)30)10-18(32-35)22(27)28)25(36)34-8-6-14(7-9-34)24-31-19(12-38-24)17-11-21(37-33-17)15-4-2-3-5-16(15)26/h2-5,10,12-14,21-23H,6-9,11H2,1H3/t13?,21-/m0/s1
• InChIKey: ZKFMKNKDNRQELG-KCSFHACMSA-N
• XLogP: 6.70
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one (CID 175319388) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one is CC(C(=O)N1CCC(c2nc(C3=NO[C@H](c4ccccc4Cl)C3)cs2)CC1)n1nc(C(F)F)cc1C(F)F.

What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is ZKFMKNKDNRQELG-KCSFHACMSA-N. The full InChI is InChI=1S/C25H24ClF4N5O2S/c1-13(35-20(23(29)30)10-18(32-35)22(27)28)25(36)34-8-6-14(7-9-34)24-31-19(12-38-24)17-11-21(37-33-17)15-4-2-3-5-16(15)26/h2-5,10,12-14,21-23H,6-9,11H2,1H3/t13?,21-/m0/s1.

What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 570.01 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 175319388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).