(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

C19H22ClFN4O2S — CID 138608826

IUPAC(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCOCCC1CN(C(=O)Nc2nc(C)ns2)CC/C1=C\c1ccc(Cl)cc1F
InChIInChI=1S/C19H22ClFN4O2S/c1-12-22-18(28-24-12)23-19(26)25-7-5-13(15(11-25)6-8-27-2)9-14-3-4-16(20)10-17(14)21/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,22,23,24,26)/b13-9+
InChIKeyZNJQDTVLFRPZIV-UKTHLTGXSA-N
MW424.93 g/mol
LogP4.61
Rot. Bonds5

About (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 138608826) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
PubChem CID138608826
Molecular FormulaC19H22ClFN4O2S
Molecular Weight424.93 g/mol
Exact Mass424.11
IUPAC Name(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCOCCC1CN(C(=O)Nc2nc(C)ns2)CC/C1=C\c1ccc(Cl)cc1F
InChIInChI=1S/C19H22ClFN4O2S/c1-12-22-18(28-24-12)23-19(26)25-7-5-13(15(11-25)6-8-27-2)9-14-3-4-16(20)10-17(14)21/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,22,23,24,26)/b13-9+
InChIKeyZNJQDTVLFRPZIV-UKTHLTGXSA-N
XLogP4.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (CID 138608826) is (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is COCCC1CN(C(=O)Nc2nc(C)ns2)CC/C1=C\c1ccc(Cl)cc1F.
What is the InChIKey of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is ZNJQDTVLFRPZIV-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c1-12-22-18(28-24-12)23-19(26)25-7-5-13(15(11-25)6-8-27-2)9-14-3-4-16(20)10-17(14)21/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,22,23,24,26)/b13-9+.
What are the key properties of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 138608826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).