3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C27H25FN4OS — CID 71835727

IUPAC3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2
InChIInChI=1S/C27H25FN4OS/c28-22-11-13-23(14-12-22)29-26(33)32-17-15-27(16-18-32)30-24(21-9-5-2-6-10-21)25(31-27)34-19-20-7-3-1-4-8-20/h1-14H,15-19H2,(H,29,33)
InChIKeyVOYVBYCTGBGTBK-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.98
Rot. Bonds4

About 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71835727) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71835727
Molecular FormulaC27H25FN4OS
Molecular Weight472.59 g/mol
Exact Mass472.17
IUPAC Name3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2
InChIInChI=1S/C27H25FN4OS/c28-22-11-13-23(14-12-22)29-26(33)32-17-15-27(16-18-32)30-24(21-9-5-2-6-10-21)25(31-27)34-19-20-7-3-1-4-8-20/h1-14H,15-19H2,(H,29,33)
InChIKeyVOYVBYCTGBGTBK-UHFFFAOYSA-N
XLogP5.98
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71835727) is 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is O=C(Nc1ccc(F)cc1)N1CCC2(CC1)N=C(SCc1ccccc1)C(c1ccccc1)=N2.
What is the InChIKey of 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is VOYVBYCTGBGTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4OS/c28-22-11-13-23(14-12-22)29-26(33)32-17-15-27(16-18-32)30-24(21-9-5-2-6-10-21)25(31-27)34-19-20-7-3-1-4-8-20/h1-14H,15-19H2,(H,29,33).
What are the key properties of 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(4-fluorophenyl)-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71835727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).