8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H31N7O2S — CID 51360804

IUPAC8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(CCSC)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C25H31N7O2S/c1-34-21-10-8-20(9-11-21)32-23(27-28-29-32)22(12-17-35-2)30-15-13-25(14-16-30)24(33)26-18-31(25)19-6-4-3-5-7-19/h3-11,22H,12-18H2,1-2H3,(H,26,33)
InChIKeyXWOFNSJOTIAGOO-UHFFFAOYSA-N
MW493.64 g/mol
LogP2.89
Rot. Bonds8

About 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360804) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360804
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(CCSC)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C25H31N7O2S/c1-34-21-10-8-20(9-11-21)32-23(27-28-29-32)22(12-17-35-2)30-15-13-25(14-16-30)24(33)26-18-31(25)19-6-4-3-5-7-19/h3-11,22H,12-18H2,1-2H3,(H,26,33)
InChIKeyXWOFNSJOTIAGOO-UHFFFAOYSA-N
XLogP2.89
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360804) is 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(-n2nnnc2C(CCSC)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XWOFNSJOTIAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-34-21-10-8-20(9-11-21)32-23(27-28-29-32)22(12-17-35-2)30-15-13-25(14-16-30)24(33)26-18-31(25)19-6-4-3-5-7-19/h3-11,22H,12-18H2,1-2H3,(H,26,33).
What are the key properties of 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 493.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).