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

C25H31FN2O2S — CID 91919153

IUPAC1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=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
InChIKeyMCOIMRDKROQSML-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.63
Rot. Bonds6

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 Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
PubChem CID91919153
Molecular FormulaC25H31FN2O2S
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=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
InChIKeyMCOIMRDKROQSML-UHFFFAOYSA-N
XLogP4.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).