4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol

C22H29N6OS+ — CID 7140482

IUPAC4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccc(N2CC[NH+]([C@@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C22H28N6OS/c29-19-10-8-17(9-11-19)26-12-14-27(15-13-26)21(20-7-4-16-30-20)22-23-24-25-28(22)18-5-2-1-3-6-18/h4,7-11,16,18,21,29H,1-3,5-6,12-15H2/p+1/t21-/m0/s1
InChIKeyLQEZXNQAJLHGCB-NRFANRHFSA-O
MW425.58 g/mol
LogP2.44
Rot. Bonds5

About 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol

4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol (PubChem CID 7140482) has the molecular formula C22H29N6OS+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol
PubChem CID7140482
Molecular FormulaC22H29N6OS+
Molecular Weight425.58 g/mol
Exact Mass425.21
IUPAC Name4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccc(N2CC[NH+]([C@@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C22H28N6OS/c29-19-10-8-17(9-11-19)26-12-14-27(15-13-26)21(20-7-4-16-30-20)22-23-24-25-28(22)18-5-2-1-3-6-18/h4,7-11,16,18,21,29H,1-3,5-6,12-15H2/p+1/t21-/m0/s1
InChIKeyLQEZXNQAJLHGCB-NRFANRHFSA-O
XLogP2.44
TPSA71.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol with MolForge

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Related Compounds

4-[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 3193444
4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 1431340
4-[(R)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140874
2-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
CID 7140523
1-[(R)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 7141025
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-phenylpiperazin-1-ium
CID 7383550
4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholine
CID 1438561
4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol
CID 861193
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828
1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3193437
1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 1431474
1-(3-chlorophenyl)-4-[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]piperazin-4-ium
CID 7140529

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol (CID 7140482) is 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol is Oc1ccc(N2CC[NH+]([C@@H](c3cccs3)c3nnnn3C3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is LQEZXNQAJLHGCB-NRFANRHFSA-O. The full InChI is InChI=1S/C22H28N6OS/c29-19-10-8-17(9-11-19)26-12-14-27(15-13-26)21(20-7-4-16-30-20)22-23-24-25-28(22)18-5-2-1-3-6-18/h4,7-11,16,18,21,29H,1-3,5-6,12-15H2/p+1/t21-/m0/s1.
What are the key properties of 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol?
4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 425.58 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 7140482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).