tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H33ClN4O4S — CID 175703244

About tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 175703244) has the molecular formula C24H33ClN4O4S and a molecular weight of 509.07 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 175703244
• Molecular Formula: C24H33ClN4O4S
• Molecular Weight: 509.07 g/mol
• Exact Mass: 508.19
• IUPAC Name: tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: COCOc1cc(Cl)ccc1-c1nnc(N(C)C2C[C@H]3CCC[C@@H](C2)N3C(=O)OC(C)(C)C)s1
• InChI: InChI=1S/C24H33ClN4O4S/c1-24(2,3)33-23(30)29-16-7-6-8-17(29)13-18(12-16)28(4)22-27-26-21(34-22)19-10-9-15(25)11-20(19)32-14-31-5/h9-11,16-18H,6-8,12-14H2,1-5H3/t16-,17+,18?
• InChIKey: RCFTWQJIOHDCFK-JWTNVVGKSA-N
• XLogP: 5.60
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.07
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 175703244) is tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCOc1cc(Cl)ccc1-c1nnc(N(C)C2C[C@H]3CCC[C@@H](C2)N3C(=O)OC(C)(C)C)s1.

What is the InChIKey of tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is RCFTWQJIOHDCFK-JWTNVVGKSA-N. The full InChI is InChI=1S/C24H33ClN4O4S/c1-24(2,3)33-23(30)29-16-7-6-8-17(29)13-18(12-16)28(4)22-27-26-21(34-22)19-10-9-15(25)11-20(19)32-14-31-5/h9-11,16-18H,6-8,12-14H2,1-5H3/t16-,17+,18?.

What are the key properties of tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 509.07 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 175703244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).