[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

C26H31ClF2N6O4S — CID 68807887

About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (PubChem CID 68807887) has the molecular formula C26H31ClF2N6O4S and a molecular weight of 597.09 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.

Molecular Properties

• Compound Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
• PubChem CID: 68807887
• Molecular Formula: C26H31ClF2N6O4S
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.18
• IUPAC Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
• SMILES: CC(C)N1CCC(NC(=O)Oc2cc(C(=O)N3CCC(F)(F)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1
• InChI: InChI=1S/C26H31ClF2N6O4S/c1-16(2)33-9-5-17(6-10-33)30-25(37)38-23-14-19(24(36)34-11-7-26(28,29)8-12-34)35(31-23)15-18-13-20(39-32-18)21-3-4-22(27)40-21/h3-4,13-14,16-17H,5-12,15H2,1-2H3,(H,30,37)
• InChIKey: AJHORHSXDWGQRO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (CID 68807887) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.

What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is CC(C)N1CCC(NC(=O)Oc2cc(C(=O)N3CCC(F)(F)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1.

What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

The InChIKey is AJHORHSXDWGQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N6O4S/c1-16(2)33-9-5-17(6-10-33)30-25(37)38-23-14-19(24(36)34-11-7-26(28,29)8-12-34)35(31-23)15-18-13-20(39-32-18)21-3-4-22(27)40-21/h3-4,13-14,16-17H,5-12,15H2,1-2H3,(H,30,37).

What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate has a molecular weight of 597.09 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 68807887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).