3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one

C24H32FN3OS2 — CID 10411988

IUPAC3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
InChIKeySYTKLFTVOOOLQR-UHFFFAOYSA-N
MW461.67 g/mol
LogP5.18
Rot. Bonds6

About 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one

3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 10411988) has the molecular formula C24H32FN3OS2 and a molecular weight of 461.67 g/mol. Its IUPAC name is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID10411988
Molecular FormulaC24H32FN3OS2
Molecular Weight461.67 g/mol
Exact Mass461.20
IUPAC Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
InChIKeySYTKLFTVOOOLQR-UHFFFAOYSA-N
XLogP5.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one (CID 10411988) is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one is CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is SYTKLFTVOOOLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3.
What are the key properties of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one?
3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 461.67 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methyl-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 10411988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).