8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

C22H23FN4OS — CID 146415259

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C22H23FN4OS/c1-15(16-2-7-20-19(12-16)24-14-29-20)26-10-8-22(9-11-26)13-27(21(28)25-22)18-5-3-17(23)4-6-18/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,28)
InChIKeyYZGRMJJZCJTMBN-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.56
Rot. Bonds3

About 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 146415259) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID146415259
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C22H23FN4OS/c1-15(16-2-7-20-19(12-16)24-14-29-20)26-10-8-22(9-11-26)13-27(21(28)25-22)18-5-3-17(23)4-6-18/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,28)
InChIKeyYZGRMJJZCJTMBN-UHFFFAOYSA-N
XLogP4.56
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 146415259) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is CC(c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is YZGRMJJZCJTMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-15(16-2-7-20-19(12-16)24-14-29-20)26-10-8-22(9-11-26)13-27(21(28)25-22)18-5-3-17(23)4-6-18/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,28).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 410.52 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146415259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).