tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C29H32N6O3S — CID 169002946

About tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 169002946) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 169002946
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• SMILES: Cc1cc(-c2sc(NC(=O)N3C[C@@H]4CC[C@H]3CN4C(=O)OC(C)(C)C)nc2-c2cccc(C#N)c2)cc(C)n1
• InChI: InChI=1S/C29H32N6O3S/c1-17-11-21(12-18(2)31-17)25-24(20-8-6-7-19(13-20)14-30)32-26(39-25)33-27(36)34-15-23-10-9-22(34)16-35(23)28(37)38-29(3,4)5/h6-8,11-13,22-23H,9-10,15-16H2,1-5H3,(H,32,33,36)/t22-,23-/m0/s1
• InChIKey: DCRXZOXGACBUHP-GOTSBHOMSA-N
• XLogP: 5.98
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 169002946) is tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is Cc1cc(-c2sc(NC(=O)N3C[C@@H]4CC[C@H]3CN4C(=O)OC(C)(C)C)nc2-c2cccc(C#N)c2)cc(C)n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is DCRXZOXGACBUHP-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-17-11-21(12-18(2)31-17)25-24(20-8-6-7-19(13-20)14-30)32-26(39-25)33-27(36)34-15-23-10-9-22(34)16-35(23)28(37)38-29(3,4)5/h6-8,11-13,22-23H,9-10,15-16H2,1-5H3,(H,32,33,36)/t22-,23-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 544.68 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 169002946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).