tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate

C24H39N5O4S — CID 155636468

About tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 155636468) has the molecular formula C24H39N5O4S and a molecular weight of 493.67 g/mol. Its IUPAC name is tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate
• PubChem CID: 155636468
• Molecular Formula: C24H39N5O4S
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.27
• IUPAC Name: tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)NC2NC3CCN(C(=O)C4CC5CCCCC5N4)CC3S2)C1
• InChI: InChI=1S/C24H39N5O4S/c1-24(2,3)33-23(32)29-11-15(12-29)20(30)27-22-26-17-8-9-28(13-19(17)34-22)21(31)18-10-14-6-4-5-7-16(14)25-18/h14-19,22,25-26H,4-13H2,1-3H3,(H,27,30)
• InChIKey: AUXSAWKCPJBLQJ-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate (CID 155636468) is tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NC2NC3CCN(C(=O)C4CC5CCCCC5N4)CC3S2)C1.

What is the InChIKey of tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate?

The InChIKey is AUXSAWKCPJBLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O4S/c1-24(2,3)33-23(32)29-11-15(12-29)20(30)27-22-26-17-8-9-28(13-19(17)34-22)21(31)18-10-14-6-4-5-7-16(14)25-18/h14-19,22,25-26H,4-13H2,1-3H3,(H,27,30).

What are the key properties of tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate?

tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 493.67 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 155636468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).