2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane

C24H32N5OS+ — CID 6985743

IUPAC2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)[NH+]2CCCC3(CCCCC3)C2)cc1
InChIInChI=1S/C24H31N5OS/c1-30-20-10-8-19(9-11-20)17-29-23(25-26-27-29)22(21-7-5-16-31-21)28-15-6-14-24(18-28)12-3-2-4-13-24/h5,7-11,16,22H,2-4,6,12-15,17-18H2,1H3/p+1
InChIKeyAGABCGGCCUBXOQ-UHFFFAOYSA-O
MW438.62 g/mol
LogP3.51
Rot. Bonds6

About 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane

2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane (PubChem CID 6985743) has the molecular formula C24H32N5OS+ and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
PubChem CID6985743
Molecular FormulaC24H32N5OS+
Molecular Weight438.62 g/mol
Exact Mass438.23
IUPAC Name2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)[NH+]2CCCC3(CCCCC3)C2)cc1
InChIInChI=1S/C24H31N5OS/c1-30-20-10-8-19(9-11-20)17-29-23(25-26-27-29)22(21-7-5-16-31-21)28-15-6-14-24(18-28)12-3-2-4-13-24/h5,7-11,16,22H,2-4,6,12-15,17-18H2,1H3/p+1
InChIKeyAGABCGGCCUBXOQ-UHFFFAOYSA-O
XLogP3.51
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
CID 7140523
4-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]thiomorpholine
CID 1432179
4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140876
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 6970620
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7396682
1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-methylpiperazine
CID 1432518
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
The IUPAC name of 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane (CID 6985743) is 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane.
What is the SMILES notation for 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
The canonical SMILES for 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane is COc1ccc(Cn2nnnc2C(c2cccs2)[NH+]2CCCC3(CCCCC3)C2)cc1.
What is the InChIKey of 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
The InChIKey is AGABCGGCCUBXOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N5OS/c1-30-20-10-8-19(9-11-20)17-29-23(25-26-27-29)22(21-7-5-16-31-21)28-15-6-14-24(18-28)12-3-2-4-13-24/h5,7-11,16,22H,2-4,6,12-15,17-18H2,1H3/p+1.
What are the key properties of 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane has a molecular weight of 438.62 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane is sourced from PubChem (CID 6985743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).