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

C26H27N7O2S — CID 51360801

IUPAC8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(c2cccs2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C26H27N7O2S/c1-35-21-11-9-20(10-12-21)33-24(28-29-30-33)23(22-8-5-17-36-22)31-15-13-26(14-16-31)25(34)27-18-32(26)19-6-3-2-4-7-19/h2-12,17,23H,13-16,18H2,1H3,(H,27,34)
InChIKeyQPNSMCGBFXMEFP-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.25
Rot. Bonds6

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

8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360801) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360801
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(c2cccs2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C26H27N7O2S/c1-35-21-11-9-20(10-12-21)33-24(28-29-30-33)23(22-8-5-17-36-22)31-15-13-26(14-16-31)25(34)27-18-32(26)19-6-3-2-4-7-19/h2-12,17,23H,13-16,18H2,1H3,(H,27,34)
InChIKeyQPNSMCGBFXMEFP-UHFFFAOYSA-N
XLogP3.25
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360337
1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360426
8-[[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360783
8-[1-[1-(4-Methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360796
8-[1-[1-(4-Methoxyphenyl)tetrazol-5-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360800
8-[1-[1-(4-Methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360804
8-[[1-(4-Methoxyphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360805
8-[Cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360798
1-((1-(4-ethoxyphenyl)-1H-tetrazol-5-yl)methyl)-3-(thiophen-2-ylmethyl)urea
CID 18565966
3-[[1-[4-(Difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 55988541
3-[[1-[4-(Difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-5-methyl-5-thiophen-3-ylimidazolidine-2,4-dione
CID 56338747
1-(3-fluorophenyl)-N-[1-(4-methoxyphenyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56394311

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360801) is 8-[[1-(4-methoxyphenyl)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-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(-n2nnnc2C(c2cccs2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QPNSMCGBFXMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-35-21-11-9-20(10-12-21)33-24(28-29-30-33)23(22-8-5-17-36-22)31-15-13-26(14-16-31)25(34)27-18-32(26)19-6-3-2-4-7-19/h2-12,17,23H,13-16,18H2,1H3,(H,27,34).
What are the key properties of 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 501.62 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).