2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane

C22H34N5S+ — CID 7140523

IUPAC2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
SMILESc1csc([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCCC3(CCCCC3)C2)c1
InChIInChI=1S/C22H33N5S/c1-3-9-18(10-4-1)27-21(23-24-25-27)20(19-11-7-16-28-19)26-15-8-14-22(17-26)12-5-2-6-13-22/h7,11,16,18,20H,1-6,8-10,12-15,17H2/p+1/t20-/m0/s1
InChIKeyPCOIWUIPQJCYFR-FQEVSTJZSA-O
MW400.62 g/mol
LogP3.96
Rot. Bonds4

About 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane

2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane (PubChem CID 7140523) has the molecular formula C22H34N5S+ and a molecular weight of 400.62 g/mol. Its IUPAC name is 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
PubChem CID7140523
Molecular FormulaC22H34N5S+
Molecular Weight400.62 g/mol
Exact Mass400.25
IUPAC Name2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
SMILESc1csc([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCCC3(CCCCC3)C2)c1
InChIInChI=1S/C22H33N5S/c1-3-9-18(10-4-1)27-21(23-24-25-27)20(19-11-7-16-28-19)26-15-8-14-22(17-26)12-5-2-6-13-22/h7,11,16,18,20H,1-6,8-10,12-15,17H2/p+1/t20-/m0/s1
InChIKeyPCOIWUIPQJCYFR-FQEVSTJZSA-O
XLogP3.96
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane with MolForge

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Related Compounds

4-[(R)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140874
4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol
CID 7140482
1-[(R)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 7141025
2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
CID 6985743
4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholine
CID 1438561
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 1431340
4-[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 3193444

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
The IUPAC name of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane (CID 7140523) is 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane.
What is the SMILES notation for 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
The canonical SMILES for 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane is c1csc([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCCC3(CCCCC3)C2)c1.
What is the InChIKey of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
The InChIKey is PCOIWUIPQJCYFR-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H33N5S/c1-3-9-18(10-4-1)27-21(23-24-25-27)20(19-11-7-16-28-19)26-15-8-14-22(17-26)12-5-2-6-13-22/h7,11,16,18,20H,1-6,8-10,12-15,17H2/p+1/t20-/m0/s1.
What are the key properties of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane?
2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane has a molecular weight of 400.62 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane is sourced from PubChem (CID 7140523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).