1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone

C25H31FN2O2S — CID 91919153

About 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone

1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone (PubChem CID 91919153) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
• PubChem CID: 91919153
• Molecular Formula: C25H31FN2O2S
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.21
• IUPAC Name: 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
• SMILES: O=C(Cc1ccsc1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
• InChI: InChI=1S/C25H31FN2O2S/c26-21-3-1-19(2-4-21)17-28(22-5-6-22)23-7-13-30-25(16-23)9-11-27(12-10-25)24(29)15-20-8-14-31-18-20/h1-4,8,14,18,22-23H,5-7,9-13,15-17H2
• InChIKey: MCOIMRDKROQSML-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?

The IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone (CID 91919153) is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone.

What is the SMILES notation for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?

The canonical SMILES for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.

What is the InChIKey of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?

The InChIKey is MCOIMRDKROQSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c26-21-3-1-19(2-4-21)17-28(22-5-6-22)23-7-13-30-25(16-23)9-11-27(12-10-25)24(29)15-20-8-14-31-18-20/h1-4,8,14,18,22-23H,5-7,9-13,15-17H2.

What are the key properties of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?

1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone has a molecular weight of 442.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 91919153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).