N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide

C19H21N5OS — CID 17479548

IUPACN-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(Cn2nc3ccccn3c2=S)CC1)c1ccccc1
InChIInChI=1S/C19H21N5OS/c25-18(15-6-2-1-3-7-15)20-16-9-12-22(13-10-16)14-24-19(26)23-11-5-4-8-17(23)21-24/h1-8,11,16H,9-10,12-14H2,(H,20,25)
InChIKeyYMTUEEOGOCDPRS-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.72
Rot. Bonds4

About N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide

N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide (PubChem CID 17479548) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
PubChem CID17479548
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC NameN-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(Cn2nc3ccccn3c2=S)CC1)c1ccccc1
InChIInChI=1S/C19H21N5OS/c25-18(15-6-2-1-3-7-15)20-16-9-12-22(13-10-16)14-24-19(26)23-11-5-4-8-17(23)21-24/h1-8,11,16H,9-10,12-14H2,(H,20,25)
InChIKeyYMTUEEOGOCDPRS-UHFFFAOYSA-N
XLogP2.72
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617
N-[1-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
CID 17466400
N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 17479043
N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
CID 26000412
N-[1-(benzimidazol-1-ylmethyl)piperidin-4-yl]benzamide
CID 18142091
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781
1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 42929839
N-[1-[[3-(2,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 18285209
N-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 36787144
N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide
CID 42887911
N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 33106364

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide (CID 17479548) is N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(Cn2nc3ccccn3c2=S)CC1)c1ccccc1.
What is the InChIKey of N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide?
The InChIKey is YMTUEEOGOCDPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c25-18(15-6-2-1-3-7-15)20-16-9-12-22(13-10-16)14-24-19(26)23-11-5-4-8-17(23)21-24/h1-8,11,16H,9-10,12-14H2,(H,20,25).
What are the key properties of N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide?
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide has a molecular weight of 367.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 17479548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).