S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

C19H22F3N5O4S — CID 87566913

IUPACS-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nnnc2/C=C2\CNCCC2SC(C)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2S.C2HF3O2/c1-12(23)25-16-7-8-18-10-14(16)9-17-19-20-21-22(17)11-13-3-5-15(24-2)6-4-13;3-2(4,5)1(6)7/h3-6,9,16,18H,7-8,10-11H2,1-2H3;(H,6,7)/b14-9+;
InChIKeyNPUBCRJLQFSRPG-KYIGKLDSSA-N
MW473.48 g/mol
LogP2.39
Rot. Bonds5

About S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid

S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 87566913) has the molecular formula C19H22F3N5O4S and a molecular weight of 473.48 g/mol. Its IUPAC name is S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID87566913
Molecular FormulaC19H22F3N5O4S
Molecular Weight473.48 g/mol
Exact Mass473.13
IUPAC NameS-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nnnc2/C=C2\CNCCC2SC(C)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2S.C2HF3O2/c1-12(23)25-16-7-8-18-10-14(16)9-17-19-20-21-22(17)11-13-3-5-15(24-2)6-4-13;3-2(4,5)1(6)7/h3-6,9,16,18H,7-8,10-11H2,1-2H3;(H,6,7)/b14-9+;
InChIKeyNPUBCRJLQFSRPG-KYIGKLDSSA-N
XLogP2.39
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 173108892
ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 87567762
S-[3-[(2,5-dimethylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 74020368
(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-ol
CID 23139287
methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
CID 74020253
ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
CID 87662638
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
CID 87568406
(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one
CID 23139222

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid (CID 87566913) is S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nnnc2/C=C2\CNCCC2SC(C)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is NPUBCRJLQFSRPG-KYIGKLDSSA-N. The full InChI is InChI=1S/C17H21N5O2S.C2HF3O2/c1-12(23)25-16-7-8-18-10-14(16)9-17-19-20-21-22(17)11-13-3-5-15(24-2)6-4-13;3-2(4,5)1(6)7/h3-6,9,16,18H,7-8,10-11H2,1-2H3;(H,6,7)/b14-9+;.
What are the key properties of S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 473.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87566913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).