tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H37N5O4S — CID 123483180

About tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123483180) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123483180
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2cnn(CC3CCOCC3)c2)s1
• InChI: InChI=1S/C28H37N5O4S/c1-28(2,3)37-27(35)33-22-5-4-19(12-22)25(33)26(34)31-21(14-29)13-23-6-7-24(38-23)20-15-30-32(17-20)16-18-8-10-36-11-9-18/h6-7,15,17-19,21-22,25H,4-5,8-13,16H2,1-3H3,(H,31,34)
• InChIKey: ZJLAUMNYMLVGBH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123483180) is tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2cnn(CC3CCOCC3)c2)s1.

What is the InChIKey of tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ZJLAUMNYMLVGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-28(2,3)37-27(35)33-22-5-4-19(12-22)25(33)26(34)31-21(14-29)13-23-6-7-24(38-23)20-15-30-32(17-20)16-18-8-10-36-11-9-18/h6-7,15,17-19,21-22,25H,4-5,8-13,16H2,1-3H3,(H,31,34).

What are the key properties of tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123483180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).