4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium

C20H23ClN5S+ — CID 7390819

IUPAC4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
SMILESClc1ccc([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCSCC2)cc1
InChIInChI=1S/C20H22ClN5S/c21-18-8-6-17(7-9-18)19(25-12-14-27-15-13-25)20-22-23-24-26(20)11-10-16-4-2-1-3-5-16/h1-9,19H,10-15H2/p+1/t19-/m0/s1
InChIKeyOMVOIQOJAQKYML-IBGZPJMESA-O
MW400.96 g/mol
LogP2.29
Rot. Bonds6

About 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium

4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium (PubChem CID 7390819) has the molecular formula C20H23ClN5S+ and a molecular weight of 400.96 g/mol. Its IUPAC name is 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
PubChem CID7390819
Molecular FormulaC20H23ClN5S+
Molecular Weight400.96 g/mol
Exact Mass400.14
IUPAC Name4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
SMILESClc1ccc([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCSCC2)cc1
InChIInChI=1S/C20H22ClN5S/c21-18-8-6-17(7-9-18)19(25-12-14-27-15-13-25)20-22-23-24-26(20)11-10-16-4-2-1-3-5-16/h1-9,19H,10-15H2/p+1/t19-/m0/s1
InChIKeyOMVOIQOJAQKYML-IBGZPJMESA-O
XLogP2.29
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium with MolForge

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Related Compounds

4-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7140574
4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7390833
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-cyclopentyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7397408
1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
CID 171668058
2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383032
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7391762
1-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-1-ium-4-ol
CID 7390809
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
1-[(R)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-cyclopentylpiperazine
CID 1449106
1-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397433

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium (CID 7390819) is 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium is Clc1ccc([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCSCC2)cc1.
What is the InChIKey of 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
The InChIKey is OMVOIQOJAQKYML-IBGZPJMESA-O. The full InChI is InChI=1S/C20H22ClN5S/c21-18-8-6-17(7-9-18)19(25-12-14-27-15-13-25)20-22-23-24-26(20)11-10-16-4-2-1-3-5-16/h1-9,19H,10-15H2/p+1/t19-/m0/s1.
What are the key properties of 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium has a molecular weight of 400.96 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium is sourced from PubChem (CID 7390819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).