4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium

C18H28N5OS+ — CID 7205256

IUPAC4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccccc1OC)[NH+]1CCSCC1
InChIInChI=1S/C18H27N5OS/c1-5-18(2,3)23-17(19-20-21-23)16(22-10-12-25-13-11-22)14-8-6-7-9-15(14)24-4/h6-9,16H,5,10-13H2,1-4H3/p+1/t16-/m1/s1
InChIKeyOVNCIVBGQBDHTO-MRXNPFEDSA-O
MW362.52 g/mol
LogP1.55
Rot. Bonds6

About 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium

4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium (PubChem CID 7205256) has the molecular formula C18H28N5OS+ and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
PubChem CID7205256
Molecular FormulaC18H28N5OS+
Molecular Weight362.52 g/mol
Exact Mass362.20
IUPAC Name4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccccc1OC)[NH+]1CCSCC1
InChIInChI=1S/C18H27N5OS/c1-5-18(2,3)23-17(19-20-21-23)16(22-10-12-25-13-11-22)14-8-6-7-9-15(14)24-4/h6-9,16H,5,10-13H2,1-4H3/p+1/t16-/m1/s1
InChIKeyOVNCIVBGQBDHTO-MRXNPFEDSA-O
XLogP1.55
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium with MolForge

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Related Compounds

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
CID 7436580
2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382999
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436615
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 44753204
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7388037
1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7384271
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-[(R)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383077

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium (CID 7205256) is 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium is CCC(C)(C)n1nnnc1[C@@H](c1ccccc1OC)[NH+]1CCSCC1.
What is the InChIKey of 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
The InChIKey is OVNCIVBGQBDHTO-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H27N5OS/c1-5-18(2,3)23-17(19-20-21-23)16(22-10-12-25-13-11-22)14-8-6-7-9-15(14)24-4/h6-9,16H,5,10-13H2,1-4H3/p+1/t16-/m1/s1.
What are the key properties of 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium?
4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium has a molecular weight of 362.52 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium is sourced from PubChem (CID 7205256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).