1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea

C23H26FN5OS — CID 118713203

IUPAC1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea
SMILESO=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)NCc2ccccc2)CC1
InChIInChI=1S/C23H26FN5OS/c24-18-14-21-20(25-16-18)6-7-22(30)29(21)13-12-28-10-8-19(9-11-28)27-23(31)26-15-17-4-2-1-3-5-17/h1-7,14,16,19H,8-13,15H2,(H2,26,27,31)
InChIKeyMZZSWOKPKLYZMA-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.66
Rot. Bonds6

About 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea

1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea (PubChem CID 118713203) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea
PubChem CID118713203
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea
SMILESO=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)NCc2ccccc2)CC1
InChIInChI=1S/C23H26FN5OS/c24-18-14-21-20(25-16-18)6-7-22(30)29(21)13-12-28-10-8-19(9-11-28)27-23(31)26-15-17-4-2-1-3-5-17/h1-7,14,16,19H,8-13,15H2,(H2,26,27,31)
InChIKeyMZZSWOKPKLYZMA-UHFFFAOYSA-N
XLogP2.66
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
The IUPAC name of 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea (CID 118713203) is 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea is O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)NCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
The InChIKey is MZZSWOKPKLYZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c24-18-14-21-20(25-16-18)6-7-22(30)29(21)13-12-28-10-8-19(9-11-28)27-23(31)26-15-17-4-2-1-3-5-17/h1-7,14,16,19H,8-13,15H2,(H2,26,27,31).
What are the key properties of 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea has a molecular weight of 439.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea is sourced from PubChem (CID 118713203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).