tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate

C30H45N3O5S2 — CID 58168476

About tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate

tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate (PubChem CID 58168476) has the molecular formula C30H45N3O5S2 and a molecular weight of 591.84 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate
• PubChem CID: 58168476
• Molecular Formula: C30H45N3O5S2
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.28
• IUPAC Name: tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(CCc4csc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)cs1
• InChI: InChI=1S/C30H45N3O5S2/c1-22(2)27-31-25(20-40-27)28(35)33-14-17-37-30(21-33)9-12-32(13-10-30)11-6-23-18-24(39-19-23)7-15-36-16-8-26(34)38-29(3,4)5/h18-20,22H,6-17,21H2,1-5H3
• InChIKey: IKVIPBHFHVBYMR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 81.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate (CID 58168476) is tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate is CC(C)c1nc(C(=O)N2CCOC3(CCN(CCc4csc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)cs1.

What is the InChIKey of tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate?

The InChIKey is IKVIPBHFHVBYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O5S2/c1-22(2)27-31-25(20-40-27)28(35)33-14-17-37-30(21-33)9-12-32(13-10-30)11-6-23-18-24(39-19-23)7-15-36-16-8-26(34)38-29(3,4)5/h18-20,22H,6-17,21H2,1-5H3.

What are the key properties of tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate?

tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate has a molecular weight of 591.84 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate is sourced from PubChem (CID 58168476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).