[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate

C25H28ClN5O3S2 — CID 68808223

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

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate (PubChem CID 68808223) has the molecular formula C25H28ClN5O3S2 and a molecular weight of 546.12 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
• PubChem CID: 68808223
• Molecular Formula: C25H28ClN5O3S2
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.13
• IUPAC Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
• SMILES: CC(C)N1CCC(CNC(=O)Oc2cc(-c3cccs3)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
• InChI: InChI=1S/C25H28ClN5O3S2/c1-16(2)30-9-7-17(8-10-30)14-27-25(32)33-24-13-19(21-4-3-11-35-21)28-31(24)15-18-12-20(34-29-18)22-5-6-23(26)36-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,27,32)
• InChIKey: VKZBKMHROQTWTQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	6.24
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]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate?

The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate (CID 68808223) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate.

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

The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate is CC(C)N1CCC(CNC(=O)Oc2cc(-c3cccs3)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1.

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

The InChIKey is VKZBKMHROQTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S2/c1-16(2)30-9-7-17(8-10-30)14-27-25(32)33-24-13-19(21-4-3-11-35-21)28-31(24)15-18-12-20(34-29-18)22-5-6-23(26)36-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,27,32).

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

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate has a molecular weight of 546.12 g/mol, XLogP of 6.24, 8 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]-3-thiophen-2-ylpyrazol-5-yl] N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 68808223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).