tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate

C32H45N3O4S — CID 142313414

About tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (PubChem CID 142313414) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• PubChem CID: 142313414
• Molecular Formula: C32H45N3O4S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.31
• IUPAC Name: tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(C2=NSC4C=CC=CC24)CCO3)c1
• InChI: InChI=1S/C32H45N3O4S/c1-31(2,3)39-29(36)13-21-37-20-12-26-8-6-7-25(23-26)11-16-34-17-14-32(15-18-34)24-35(19-22-38-32)30-27-9-4-5-10-28(27)40-33-30/h4-10,23,27-28H,11-22,24H2,1-3H3
• InChIKey: WEUBJEGWBZRLDF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 63.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (CID 142313414) is tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(C2=NSC4C=CC=CC24)CCO3)c1.

What is the InChIKey of tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The InChIKey is WEUBJEGWBZRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-31(2,3)39-29(36)13-21-37-20-12-26-8-6-7-25(23-26)11-16-34-17-14-32(15-18-34)24-35(19-22-38-32)30-27-9-4-5-10-28(27)40-33-30/h4-10,23,27-28H,11-22,24H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate has a molecular weight of 567.80 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).