propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

C19H18FN5O3S — CID 7563027

IUPACpropan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C19H18FN5O3S/c1-12(2)28-18(27)13-6-8-15(9-7-13)21-17(26)11-29-19-22-23-24-25(19)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H,21,26)
InChIKeyDLHASJMKNWFOPO-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.10
Rot. Bonds7

About propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 7563027) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID7563027
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Namepropan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C19H18FN5O3S/c1-12(2)28-18(27)13-6-8-15(9-7-13)21-17(26)11-29-19-22-23-24-25(19)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H,21,26)
InChIKeyDLHASJMKNWFOPO-UHFFFAOYSA-N
XLogP3.10
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562846
N-(9-ethylcarbazol-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 44825224
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 9380486
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
N-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7713576
N-(4-ethylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874225
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1075019
[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7562998
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-propylpropanamide
CID 17407700
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 3570863

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 7563027) is propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is DLHASJMKNWFOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-12(2)28-18(27)13-6-8-15(9-7-13)21-17(26)11-29-19-22-23-24-25(19)16-5-3-4-14(20)10-16/h3-10,12H,11H2,1-2H3,(H,21,26).
What are the key properties of propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7563027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).