8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H33N7OS — CID 51360794

IUPAC8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCSCCC(c1nnnn1-c1c(C)cccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C26H33N7OS/c1-19-8-7-9-20(2)23(19)33-24(28-29-30-33)22(12-17-35-3)31-15-13-26(14-16-31)25(34)27-18-32(26)21-10-5-4-6-11-21/h4-11,22H,12-18H2,1-3H3,(H,27,34)
InChIKeyNLZDINBPLNIPKV-UHFFFAOYSA-N
MW491.67 g/mol
LogP3.50
Rot. Bonds7

About 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360794) has the molecular formula C26H33N7OS and a molecular weight of 491.67 g/mol. Its IUPAC name is 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360794
Molecular FormulaC26H33N7OS
Molecular Weight491.67 g/mol
Exact Mass491.25
IUPAC Name8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCSCCC(c1nnnn1-c1c(C)cccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C26H33N7OS/c1-19-8-7-9-20(2)23(19)33-24(28-29-30-33)22(12-17-35-3)31-15-13-26(14-16-31)25(34)27-18-32(26)21-10-5-4-6-11-21/h4-11,22H,12-18H2,1-3H3,(H,27,34)
InChIKeyNLZDINBPLNIPKV-UHFFFAOYSA-N
XLogP3.50
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(1-Cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360825
8-(1-(1-cyclopentyl-1H-tetrazol-5-yl)-3-phenylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360083
3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360329
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-(2,6-Dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360793
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
8-[1-(1-Benzyltetrazol-5-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360812
8-[(1-Benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360813

Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360794) is 8-[1-[1-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CSCCC(c1nnnn1-c1c(C)cccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is NLZDINBPLNIPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS/c1-19-8-7-9-20(2)23(19)33-24(28-29-30-33)22(12-17-35-3)31-15-13-26(14-16-31)25(34)27-18-32(26)21-10-5-4-6-11-21/h4-11,22H,12-18H2,1-3H3,(H,27,34).
What are the key properties of 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 491.67 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).