4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C26H33FN4O2S — CID 11698744

IUPAC4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCSCCC1NC2(CCN(C(=O)NCCc3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C26H33FN4O2S/c1-34-18-12-23-24(32)31(19-21-7-9-22(27)10-8-21)26(29-23)13-16-30(17-14-26)25(33)28-15-11-20-5-3-2-4-6-20/h2-10,23,29H,11-19H2,1H3,(H,28,33)
InChIKeyOIHNVJFQTMKBSW-UHFFFAOYSA-N
MW484.64 g/mol
LogP3.62
Rot. Bonds8

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

4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 11698744) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID11698744
Molecular FormulaC26H33FN4O2S
Molecular Weight484.64 g/mol
Exact Mass484.23
IUPAC Name4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCSCCC1NC2(CCN(C(=O)NCCc3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C26H33FN4O2S/c1-34-18-12-23-24(32)31(19-21-7-9-22(27)10-8-21)26(29-23)13-16-30(17-14-26)25(33)28-15-11-20-5-3-2-4-6-20/h2-10,23,29H,11-19H2,1H3,(H,28,33)
InChIKeyOIHNVJFQTMKBSW-UHFFFAOYSA-N
XLogP3.62
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 11698744) is 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide is CSCCC1NC2(CCN(C(=O)NCCc3ccccc3)CC2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is OIHNVJFQTMKBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-34-18-12-23-24(32)31(19-21-7-9-22(27)10-8-21)26(29-23)13-16-30(17-14-26)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-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11698744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).