[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone

C21H31NO3S — CID 124835536

About [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone

[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone (PubChem CID 124835536) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
• PubChem CID: 124835536
• Molecular Formula: C21H31NO3S
• Molecular Weight: 377.55 g/mol
• Exact Mass: 377.20
• IUPAC Name: [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
• SMILES: Cc1cc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCC2CC2)sc1C
• InChI: InChI=1S/C21H31NO3S/c1-15-13-19(26-16(15)2)20(23)22-9-7-21(8-10-22)18(6-12-25-21)5-11-24-14-17-3-4-17/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1
• InChIKey: WGAVOFQGAKMMFD-SFHVURJKSA-N
• XLogP: 4.19
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.55
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?

The IUPAC name of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone (CID 124835536) is [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone.

What is the SMILES notation for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?

The canonical SMILES for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCC2CC2)sc1C.

What is the InChIKey of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?

The InChIKey is WGAVOFQGAKMMFD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-15-13-19(26-16(15)2)20(23)22-9-7-21(8-10-22)18(6-12-25-21)5-11-24-14-17-3-4-17/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1.

What are the key properties of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?

[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone has a molecular weight of 377.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone is sourced from PubChem (CID 124835536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).