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

C25H31FN2O2S — CID 91919158

IUPAC1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H31FN2O2S/c26-20-5-3-19(4-6-20)18-28(21-7-8-21)22-9-14-30-25(17-22)10-12-27(13-11-25)24(29)16-23-2-1-15-31-23/h1-6,15,21-22H,7-14,16-18H2
InChIKeyNSJKLVLDWPBSLS-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-2-ylethanone

1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone (PubChem CID 91919158) 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-2-ylethanone.

Molecular Properties

Compound Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone
PubChem CID91919158
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-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H31FN2O2S/c26-20-5-3-19(4-6-20)18-28(21-7-8-21)22-9-14-30-25(17-22)10-12-27(13-11-25)24(29)16-23-2-1-15-31-23/h1-6,15,21-22H,7-14,16-18H2
InChIKeyNSJKLVLDWPBSLS-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-2-ylethanone?
The IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone (CID 91919158) is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-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-2-ylethanone?
The canonical SMILES for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)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-2-ylethanone?
The InChIKey is NSJKLVLDWPBSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c26-20-5-3-19(4-6-20)18-28(21-7-8-21)22-9-14-30-25(17-22)10-12-27(13-11-25)24(29)16-23-2-1-15-31-23/h1-6,15,21-22H,7-14,16-18H2.
What are the key properties of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone?
1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-2-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-2-ylethanone is sourced from PubChem (CID 91919158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).