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

C26H27N7OS — CID 51360813

IUPAC8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1cccs1)c1nnnn1Cc1ccccc1)CC2
InChIInChI=1S/C26H27N7OS/c34-25-26(32(19-27-25)21-10-5-2-6-11-21)13-15-31(16-14-26)23(22-12-7-17-35-22)24-28-29-30-33(24)18-20-8-3-1-4-9-20/h1-12,17,23H,13-16,18-19H2,(H,27,34)
InChIKeyQQDFJKZYCVALTJ-UHFFFAOYSA-N
MW485.62 g/mol
LogP3.30
Rot. Bonds6

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

8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360813) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360813
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1cccs1)c1nnnn1Cc1ccccc1)CC2
InChIInChI=1S/C26H27N7OS/c34-25-26(32(19-27-25)21-10-5-2-6-11-21)13-15-31(16-14-26)23(22-12-7-17-35-22)24-28-29-30-33(24)18-20-8-3-1-4-9-20/h1-12,17,23H,13-16,18-19H2,(H,27,34)
InChIKeyQQDFJKZYCVALTJ-UHFFFAOYSA-N
XLogP3.30
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-{4-[5-(thiophen-2-yl)-2H-tetrazol-2-yl]piperidin-1-yl}-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 17037210
3-[1-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360349
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-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360361
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-(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-(1-Benzyltetrazol-5-yl)-3-methylsulfanylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360816
8-[(1-Benzyltetrazol-5-yl)-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360817

Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360813) is 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(c1cccs1)c1nnnn1Cc1ccccc1)CC2.
What is the InChIKey of 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QQDFJKZYCVALTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS/c34-25-26(32(19-27-25)21-10-5-2-6-11-21)13-15-31(16-14-26)23(22-12-7-17-35-22)24-28-29-30-33(24)18-20-8-3-1-4-9-20/h1-12,17,23H,13-16,18-19H2,(H,27,34).
What are the key properties of 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 485.62 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).