N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

C19H24FN5O2S — CID 56578319

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCCn1c(CCNC(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)n[nH]c1=S
InChIInChI=1S/C19H24FN5O2S/c1-2-25-16(22-23-19(25)28)9-10-21-17(26)14-4-3-11-24(12-14)18(27)13-5-7-15(20)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,21,26)(H,23,28)
InChIKeyIHFJPBUOARAMQB-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.31
Rot. Bonds6

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 56578319) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID56578319
Molecular FormulaC19H24FN5O2S
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCCn1c(CCNC(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)n[nH]c1=S
InChIInChI=1S/C19H24FN5O2S/c1-2-25-16(22-23-19(25)28)9-10-21-17(26)14-4-3-11-24(12-14)18(27)13-5-7-15(20)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,21,26)(H,23,28)
InChIKeyIHFJPBUOARAMQB-UHFFFAOYSA-N
XLogP2.31
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 56576179
1-(4-fluorobenzoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 78854856
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-3-carboxamide
CID 55461620
1-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 18154535
1-(4-fluorobenzoyl)-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 51272724
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
1-(4-fluorobenzoyl)-N-[2-(methylamino)propyl]piperidine-3-carboxamide;hydrochloride
CID 120831343
1-(4-fluorobenzoyl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 51304812
1-(4-fluorobenzoyl)-N-[(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 87041460
1-(4-fluorobenzoyl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 134023186
N-(2-aminoethyl)-1-[4-(diethylcarbamoyl)benzoyl]piperidine-3-carboxamide
CID 119481575

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 56578319) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is CCn1c(CCNC(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is IHFJPBUOARAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-2-25-16(22-23-19(25)28)9-10-21-17(26)14-4-3-11-24(12-14)18(27)13-5-7-15(20)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,21,26)(H,23,28).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 56578319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).