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

C19H25FN6OS — CID 138630466

IUPAC4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCC(=Cc3ccc(NCCCN)cc3F)CC2)n1
InChIInChI=1S/C19H25FN6OS/c1-13-23-18(28-25-13)24-19(27)26-9-5-14(6-10-26)11-15-3-4-16(12-17(15)20)22-8-2-7-21/h3-4,11-12,22H,2,5-10,21H2,1H3,(H,23,24,25,27)
InChIKeyBAOJPLHKDUOPCJ-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.46
Rot. Bonds6

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

4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 138630466) has the molecular formula C19H25FN6OS and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
PubChem CID138630466
Molecular FormulaC19H25FN6OS
Molecular Weight404.52 g/mol
Exact Mass404.18
IUPAC Name4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCC(=Cc3ccc(NCCCN)cc3F)CC2)n1
InChIInChI=1S/C19H25FN6OS/c1-13-23-18(28-25-13)24-19(27)26-9-5-14(6-10-26)11-15-3-4-16(12-17(15)20)22-8-2-7-21/h3-4,11-12,22H,2,5-10,21H2,1H3,(H,23,24,25,27)
InChIKeyBAOJPLHKDUOPCJ-UHFFFAOYSA-N
XLogP3.46
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide (CID 138630466) is 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is Cc1nsc(NC(=O)N2CCC(=Cc3ccc(NCCCN)cc3F)CC2)n1.
What is the InChIKey of 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is BAOJPLHKDUOPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6OS/c1-13-23-18(28-25-13)24-19(27)26-9-5-14(6-10-26)11-15-3-4-16(12-17(15)20)22-8-2-7-21/h3-4,11-12,22H,2,5-10,21H2,1H3,(H,23,24,25,27).
What are the key properties of 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide?
4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminopropylamino)-2-fluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 138630466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).