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

C18H17ClFN5OS — CID 138608784

IUPAC4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
SMILESN#CCCc1nsc(NC(=O)N2CCC(=Cc3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C18H17ClFN5OS/c19-14-4-3-13(15(20)11-14)10-12-5-8-25(9-6-12)18(26)23-17-22-16(24-27-17)2-1-7-21/h3-4,10-11H,1-2,5-6,8-9H2,(H,22,23,24,26)
InChIKeyTXZXYBWYMLDDNP-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.50
Rot. Bonds4

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

4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 138608784) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
PubChem CID138608784
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
SMILESN#CCCc1nsc(NC(=O)N2CCC(=Cc3ccc(Cl)cc3F)CC2)n1
InChIInChI=1S/C18H17ClFN5OS/c19-14-4-3-13(15(20)11-14)10-12-5-8-25(9-6-12)18(26)23-17-22-16(24-27-17)2-1-7-21/h3-4,10-11H,1-2,5-6,8-9H2,(H,22,23,24,26)
InChIKeyTXZXYBWYMLDDNP-UHFFFAOYSA-N
XLogP4.50
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide (CID 138608784) is 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide is N#CCCc1nsc(NC(=O)N2CCC(=Cc3ccc(Cl)cc3F)CC2)n1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is TXZXYBWYMLDDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c19-14-4-3-13(15(20)11-14)10-12-5-8-25(9-6-12)18(26)23-17-22-16(24-27-17)2-1-7-21/h3-4,10-11H,1-2,5-6,8-9H2,(H,22,23,24,26).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[3-(2-cyanoethyl)-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138608784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).