4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

C19H23F2N5OS — CID 138630392

IUPAC4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCCN(C)c1cc(F)c(C=C2CCN(C(=O)Nc3nc(C)ns3)CC2)c(F)c1
InChIInChI=1S/C19H23F2N5OS/c1-4-25(3)14-10-16(20)15(17(21)11-14)9-13-5-7-26(8-6-13)19(27)23-18-22-12(2)24-28-18/h9-11H,4-8H2,1-3H3,(H,22,23,24,27)
InChIKeyHOUYUUJJYRLHCF-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.29
Rot. Bonds4

About 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 138630392) has the molecular formula C19H23F2N5OS and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
PubChem CID138630392
Molecular FormulaC19H23F2N5OS
Molecular Weight407.49 g/mol
Exact Mass407.16
IUPAC Name4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCCN(C)c1cc(F)c(C=C2CCN(C(=O)Nc3nc(C)ns3)CC2)c(F)c1
InChIInChI=1S/C19H23F2N5OS/c1-4-25(3)14-10-16(20)15(17(21)11-14)9-13-5-7-26(8-6-13)19(27)23-18-22-12(2)24-28-18/h9-11H,4-8H2,1-3H3,(H,22,23,24,27)
InChIKeyHOUYUUJJYRLHCF-UHFFFAOYSA-N
XLogP4.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (CID 138630392) is 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is CCN(C)c1cc(F)c(C=C2CCN(C(=O)Nc3nc(C)ns3)CC2)c(F)c1.
What is the InChIKey of 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is HOUYUUJJYRLHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5OS/c1-4-25(3)14-10-16(20)15(17(21)11-14)9-13-5-7-26(8-6-13)19(27)23-18-22-12(2)24-28-18/h9-11H,4-8H2,1-3H3,(H,22,23,24,27).
What are the key properties of 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 138630392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).