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

C27H29N7OS — CID 51360792

IUPAC8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H29N7OS/c1-19-8-6-9-20(2)23(19)34-25(29-30-31-34)24(22-12-7-17-36-22)32-15-13-27(14-16-32)26(35)28-18-33(27)21-10-4-3-5-11-21/h3-12,17,24H,13-16,18H2,1-2H3,(H,28,35)
InChIKeyQZHVTLMVYXAZSB-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.86
Rot. Bonds5

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

8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360792) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360792
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H29N7OS/c1-19-8-6-9-20(2)23(19)34-25(29-30-31-34)24(22-12-7-17-36-22)32-15-13-27(14-16-32)26(35)28-18-33(27)21-10-4-3-5-11-21/h3-12,17,24H,13-16,18H2,1-2H3,(H,28,35)
InChIKeyQZHVTLMVYXAZSB-UHFFFAOYSA-N
XLogP3.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753
8-[(1-Cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360825
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360326
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-[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-Benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360813
8-[1-(1-Benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360816
8-[(1-Butyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360846
5-[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-5-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-2-one
CID 53300740
8-[(1-Cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360835

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360792) is 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QZHVTLMVYXAZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-19-8-6-9-20(2)23(19)34-25(29-30-31-34)24(22-12-7-17-36-22)32-15-13-27(14-16-32)26(35)28-18-33(27)21-10-4-3-5-11-21/h3-12,17,24H,13-16,18H2,1-2H3,(H,28,35).
What are the key properties of 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 499.64 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).