[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate

C25H26ClN5O5S — CID 69037681

About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate (PubChem CID 69037681) has the molecular formula C25H26ClN5O5S and a molecular weight of 544.03 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate
• PubChem CID: 69037681
• Molecular Formula: C25H26ClN5O5S
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.13
• IUPAC Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate
• SMILES: CC(C)N1CCC(NC(=O)c2nn(Cc3cc(-c4ccc(Cl)s4)on3)c3cc(OC(=O)O)ccc23)CC1
• InChI: InChI=1S/C25H26ClN5O5S/c1-14(2)30-9-7-15(8-10-30)27-24(32)23-18-4-3-17(35-25(33)34)12-19(18)31(28-23)13-16-11-20(36-29-16)21-5-6-22(26)37-21/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,27,32)(H,33,34)
• InChIKey: VTJNZELWUQNGPF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate?

The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate (CID 69037681) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate.

What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate?

The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate is CC(C)N1CCC(NC(=O)c2nn(Cc3cc(-c4ccc(Cl)s4)on3)c3cc(OC(=O)O)ccc23)CC1.

What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate?

The InChIKey is VTJNZELWUQNGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5S/c1-14(2)30-9-7-15(8-10-30)27-24(32)23-18-4-3-17(35-25(33)34)12-19(18)31(28-23)13-16-11-20(36-29-16)21-5-6-22(26)37-21/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,27,32)(H,33,34).

What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate?

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate has a molecular weight of 544.03 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 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]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-6-yl] hydrogen carbonate is sourced from PubChem (CID 69037681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).