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

C24H29FN2O2S — CID 91908288

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H29FN2O2S/c25-19-5-3-18(4-6-19)17-27(20-7-8-20)21-9-14-29-24(16-21)10-12-26(13-11-24)23(28)22-2-1-15-30-22/h1-6,15,20-21H,7-14,16-17H2
InChIKeyOXYYSXJXIPSIOB-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.71
Rot. Bonds5

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

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone (PubChem CID 91908288) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
PubChem CID91908288
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H29FN2O2S/c25-19-5-3-18(4-6-19)17-27(20-7-8-20)21-9-14-29-24(16-21)10-12-26(13-11-24)23(28)22-2-1-15-30-22/h1-6,15,20-21H,7-14,16-17H2
InChIKeyOXYYSXJXIPSIOB-UHFFFAOYSA-N
XLogP4.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone (CID 91908288) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The InChIKey is OXYYSXJXIPSIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c25-19-5-3-18(4-6-19)17-27(20-7-8-20)21-9-14-29-24(16-21)10-12-26(13-11-24)23(28)22-2-1-15-30-22/h1-6,15,20-21H,7-14,16-17H2.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone has a molecular weight of 428.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 91908288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).