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

C27H35ClN6O4S — CID 68808850

About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2-dimethylpyrrolidine-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-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (PubChem CID 68808850) has the molecular formula C27H35ClN6O4S and a molecular weight of 575.14 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2-dimethylpyrrolidine-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-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
• PubChem CID: 68808850
• Molecular Formula: C27H35ClN6O4S
• Molecular Weight: 575.14 g/mol
• Exact Mass: 574.21
• IUPAC Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
• SMILES: CC(C)N1CCC(NC(=O)Oc2cc(C(=O)N3CCCC3(C)C)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1
• InChI: InChI=1S/C27H35ClN6O4S/c1-17(2)32-12-8-18(9-13-32)29-26(36)37-24-15-20(25(35)33-11-5-10-27(33,3)4)34(30-24)16-19-14-21(38-31-19)22-6-7-23(28)39-22/h6-7,14-15,17-18H,5,8-13,16H2,1-4H3,(H,29,36)
• InChIKey: PFIOTWXLKQHNBJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.14
LogP ≤ 5	5.28
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-(2,2-dimethylpyrrolidine-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-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (CID 68808850) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2-dimethylpyrrolidine-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-(2,2-dimethylpyrrolidine-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-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is CC(C)N1CCC(NC(=O)Oc2cc(C(=O)N3CCCC3(C)C)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-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

The InChIKey is PFIOTWXLKQHNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O4S/c1-17(2)32-12-8-18(9-13-32)29-26(36)37-24-15-20(25(35)33-11-5-10-27(33,3)4)34(30-24)16-19-14-21(38-31-19)22-6-7-23(28)39-22/h6-7,14-15,17-18H,5,8-13,16H2,1-4H3,(H,29,36).

What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2-dimethylpyrrolidine-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-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate has a molecular weight of 575.14 g/mol, XLogP of 5.28, 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-(2,2-dimethylpyrrolidine-1-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 68808850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).