[1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate

C25H29ClN6O6S — CID 68807885

About [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate

[1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate (PubChem CID 68807885) has the molecular formula C25H29ClN6O6S and a molecular weight of 577.06 g/mol. Its IUPAC name is [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate
• PubChem CID: 68807885
• Molecular Formula: C25H29ClN6O6S
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.16
• IUPAC Name: [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate
• SMILES: CC(C)N1CCC(NC(=O)c2cc(C(=O)N3CCC3OC(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1
• InChI: InChI=1S/C25H29ClN6O6S/c1-14(2)30-8-5-15(6-9-30)27-23(33)17-12-18(24(34)31-10-7-22(31)37-25(35)36)32(28-17)13-16-11-19(38-29-16)20-3-4-21(26)39-20/h3-4,11-12,14-15,22H,5-10,13H2,1-2H3,(H,27,33)(H,35,36)
• InChIKey: RUBVYNQWGDQEAW-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 143.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate?

The IUPAC name of [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate (CID 68807885) is [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate.

What is the SMILES notation for [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate?

The canonical SMILES for [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate is CC(C)N1CCC(NC(=O)c2cc(C(=O)N3CCC3OC(=O)O)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1.

What is the InChIKey of [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate?

The InChIKey is RUBVYNQWGDQEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O6S/c1-14(2)30-8-5-15(6-9-30)27-23(33)17-12-18(24(34)31-10-7-22(31)37-25(35)36)32(28-17)13-16-11-19(38-29-16)20-3-4-21(26)39-20/h3-4,11-12,14-15,22H,5-10,13H2,1-2H3,(H,27,33)(H,35,36).

What are the key properties of [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate?

[1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate has a molecular weight of 577.06 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 68807885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).