4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide

C23H26FN3O2S — CID 78892471

IUPAC4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)NC2CCSc3c(F)cccc32)CC1
InChIInChI=1S/C23H26FN3O2S/c24-19-8-4-7-18-20(11-14-30-21(18)19)26-23(29)27-12-9-17(10-13-27)22(28)25-15-16-5-2-1-3-6-16/h1-8,17,20H,9-15H2,(H,25,28)(H,26,29)
InChIKeyPMQISQGAQIHTIS-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.10
Rot. Bonds4

About 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide

4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide (PubChem CID 78892471) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide
PubChem CID78892471
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)NC2CCSc3c(F)cccc32)CC1
InChIInChI=1S/C23H26FN3O2S/c24-19-8-4-7-18-20(11-14-30-21(18)19)26-23(29)27-12-9-17(10-13-27)22(28)25-15-16-5-2-1-3-6-16/h1-8,17,20H,9-15H2,(H,25,28)(H,26,29)
InChIKeyPMQISQGAQIHTIS-UHFFFAOYSA-N
XLogP4.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide (CID 78892471) is 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide is O=C(NCc1ccccc1)C1CCN(C(=O)NC2CCSc3c(F)cccc32)CC1.
What is the InChIKey of 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide?
The InChIKey is PMQISQGAQIHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c24-19-8-4-7-18-20(11-14-30-21(18)19)26-23(29)27-12-9-17(10-13-27)22(28)25-15-16-5-2-1-3-6-16/h1-8,17,20H,9-15H2,(H,25,28)(H,26,29).
What are the key properties of 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide?
4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 78892471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).