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

C25H31N7OS — CID 51360816

IUPAC8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCSCCC(c1nnnn1Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C25H31N7OS/c1-34-17-12-22(23-27-28-29-32(23)18-20-8-4-2-5-9-20)30-15-13-25(14-16-30)24(33)26-19-31(25)21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,26,33)
InChIKeyWXLQWHCHWCXAEY-UHFFFAOYSA-N
MW477.64 g/mol
LogP2.94
Rot. Bonds8

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

8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360816) has the molecular formula C25H31N7OS and a molecular weight of 477.64 g/mol. Its IUPAC name is 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360816
Molecular FormulaC25H31N7OS
Molecular Weight477.64 g/mol
Exact Mass477.23
IUPAC Name8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCSCCC(c1nnnn1Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C25H31N7OS/c1-34-17-12-22(23-27-28-29-32(23)18-20-8-4-2-5-9-20)30-15-13-25(14-16-30)24(33)26-19-31(25)21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,26,33)
InChIKeyWXLQWHCHWCXAEY-UHFFFAOYSA-N
XLogP2.94
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 68419268
3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360352
8-[(1-Cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360825
1-Phenyl-8-(1-phenyl-1H-tetrazol-5-yl)-1,3,8-triaza-spiro[4.5]decan-4-one
CID 648582
8-(1-(1-cyclopentyl-1H-tetrazol-5-yl)-3-phenylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360083
8-[1-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360788
8-[Cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360790
8-[[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360792
8-[1-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360794
8-[[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360795
8-[1-(1-Benzyltetrazol-5-yl)-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360808
8-[(1-Benzyltetrazol-5-yl)-cyclopropylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360810

Frequently Asked Questions

What is the IUPAC name of 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360816) is 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CSCCC(c1nnnn1Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is WXLQWHCHWCXAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7OS/c1-34-17-12-22(23-27-28-29-32(23)18-20-8-4-2-5-9-20)30-15-13-25(14-16-30)24(33)26-19-31(25)21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,26,33).
What are the key properties of 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 477.64 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).