[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium

C19H22FN6OS+ — CID 7562998

IUPAC[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)CSc1nnnn1-c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H21FN6OS/c1-25(2)17(14-7-4-3-5-8-14)12-21-18(27)13-28-19-22-23-24-26(19)16-10-6-9-15(20)11-16/h3-11,17H,12-13H2,1-2H3,(H,21,27)/p+1/t17-/m1/s1
InChIKeyDFUXPRUJTVTNAB-QGZVFWFLSA-O
MW401.49 g/mol
LogP0.90
Rot. Bonds8

About [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium

[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium (PubChem CID 7562998) has the molecular formula C19H22FN6OS+ and a molecular weight of 401.49 g/mol. Its IUPAC name is [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium
PubChem CID7562998
Molecular FormulaC19H22FN6OS+
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)CSc1nnnn1-c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H21FN6OS/c1-25(2)17(14-7-4-3-5-8-14)12-21-18(27)13-28-19-22-23-24-26(19)16-10-6-9-15(20)11-16/h3-11,17H,12-13H2,1-2H3,(H,21,27)/p+1/t17-/m1/s1
InChIKeyDFUXPRUJTVTNAB-QGZVFWFLSA-O
XLogP0.90
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7563038
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 8859867
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
CID 8787346
2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-propylpropanamide
CID 17407700
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 8002425
N-[2-(dimethylamino)-2-phenylethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 42982990
propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 7563027
N-(3-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562846
N-cyclohexyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449761
1-(2-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562916
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46677059
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 46611991

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium (CID 7562998) is [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=O)CSc1nnnn1-c1cccc(F)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium?
The InChIKey is DFUXPRUJTVTNAB-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H21FN6OS/c1-25(2)17(14-7-4-3-5-8-14)12-21-18(27)13-28-19-22-23-24-26(19)16-10-6-9-15(20)11-16/h3-11,17H,12-13H2,1-2H3,(H,21,27)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium?
[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium has a molecular weight of 401.49 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 7562998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).