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

C17H18ClFN4OS — CID 138608840

IUPAC(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CC/C(=C\c3ccc(Cl)cc3F)C(C)C2)n1
InChIInChI=1S/C17H18ClFN4OS/c1-10-9-23(17(24)21-16-20-11(2)22-25-16)6-5-12(10)7-13-3-4-14(18)8-15(13)19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,21,22,24)/b12-7+
InChIKeyBFKRZPAASALROD-KPKJPENVSA-N
MW380.88 g/mol
LogP4.60
Rot. Bonds2

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

(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 138608840) has the molecular formula C17H18ClFN4OS and a molecular weight of 380.88 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
PubChem CID138608840
Molecular FormulaC17H18ClFN4OS
Molecular Weight380.88 g/mol
Exact Mass380.09
IUPAC Name(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CC/C(=C\c3ccc(Cl)cc3F)C(C)C2)n1
InChIInChI=1S/C17H18ClFN4OS/c1-10-9-23(17(24)21-16-20-11(2)22-25-16)6-5-12(10)7-13-3-4-14(18)8-15(13)19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,21,22,24)/b12-7+
InChIKeyBFKRZPAASALROD-KPKJPENVSA-N
XLogP4.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (CID 138608840) is (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-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-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is Cc1nsc(NC(=O)N2CC/C(=C\c3ccc(Cl)cc3F)C(C)C2)n1.
What is the InChIKey of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is BFKRZPAASALROD-KPKJPENVSA-N. The full InChI is InChI=1S/C17H18ClFN4OS/c1-10-9-23(17(24)21-16-20-11(2)22-25-16)6-5-12(10)7-13-3-4-14(18)8-15(13)19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,21,22,24)/b12-7+.
What are the key properties of (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
(4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2-fluorophenyl)methylidene]-3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 138608840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).