2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

C34H43N5O4S2 — CID 134411330

About 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (PubChem CID 134411330) has the molecular formula C34H43N5O4S2 and a molecular weight of 649.88 g/mol. Its IUPAC name is 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
• PubChem CID: 134411330
• Molecular Formula: C34H43N5O4S2
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.28
• IUPAC Name: 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)c2ccc3nc(N4C5CCC4CC(NCc4c(C6CCC7(CC6)CC7)noc4C4CC4)C5)sc3c2)CC1
• InChI: InChI=1S/C34H43N5O4S2/c1-33(12-13-33)45(41,42)38-31(40)22-4-7-27-28(16-22)44-32(36-27)39-24-5-6-25(39)18-23(17-24)35-19-26-29(37-43-30(26)21-2-3-21)20-8-10-34(11-9-20)14-15-34/h4,7,16,20-21,23-25,35H,2-3,5-6,8-15,17-19H2,1H3,(H,38,40)
• InChIKey: WDHZMRYCSRXGME-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (CID 134411330) is 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is CC1(S(=O)(=O)NC(=O)c2ccc3nc(N4C5CCC4CC(NCc4c(C6CCC7(CC6)CC7)noc4C4CC4)C5)sc3c2)CC1.

What is the InChIKey of 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The InChIKey is WDHZMRYCSRXGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4S2/c1-33(12-13-33)45(41,42)38-31(40)22-4-7-27-28(16-22)44-32(36-27)39-24-5-6-25(39)18-23(17-24)35-19-26-29(37-43-30(26)21-2-3-21)20-8-10-34(11-9-20)14-15-34/h4,7,16,20-21,23-25,35H,2-3,5-6,8-15,17-19H2,1H3,(H,38,40).

What are the key properties of 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 649.88 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134411330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).