[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate

C26H33FN4O3S — CID 68885332

IUPAC[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate
SMILESCSCCC1NC2(CCN(OC(=O)NCCc3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C26H33FN4O3S/c1-35-18-12-23-24(32)31(19-21-7-9-22(27)10-8-21)26(29-23)13-16-30(17-14-26)34-25(33)28-15-11-20-5-3-2-4-6-20/h2-10,23,29H,11-19H2,1H3,(H,28,33)
InChIKeyJYOVSQOOEUWRDY-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.56
Rot. Bonds9

About [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate

[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate (PubChem CID 68885332) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate
PubChem CID68885332
Molecular FormulaC26H33FN4O3S
Molecular Weight500.64 g/mol
Exact Mass500.23
IUPAC Name[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate
SMILESCSCCC1NC2(CCN(OC(=O)NCCc3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C26H33FN4O3S/c1-35-18-12-23-24(32)31(19-21-7-9-22(27)10-8-21)26(29-23)13-16-30(17-14-26)34-25(33)28-15-11-20-5-3-2-4-6-20/h2-10,23,29H,11-19H2,1H3,(H,28,33)
InChIKeyJYOVSQOOEUWRDY-UHFFFAOYSA-N
XLogP3.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate (CID 68885332) is [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate is CSCCC1NC2(CCN(OC(=O)NCCc3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate?
The InChIKey is JYOVSQOOEUWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-35-18-12-23-24(32)31(19-21-7-9-22(27)10-8-21)26(29-23)13-16-30(17-14-26)34-25(33)28-15-11-20-5-3-2-4-6-20/h2-10,23,29H,11-19H2,1H3,(H,28,33).
What are the key properties of [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate?
[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate has a molecular weight of 500.64 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-(2-phenylethyl)carbamate is sourced from PubChem (CID 68885332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).