[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C24H29N5OS2 — CID 35870300

IUPAC[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(Cn2nc(-c3cccs3)n(Cc3ccccc3)c2=S)CC1)N1CCCC1
InChIInChI=1S/C24H29N5OS2/c30-23(27-12-4-5-13-27)20-10-14-26(15-11-20)18-29-24(31)28(17-19-7-2-1-3-8-19)22(25-29)21-9-6-16-32-21/h1-3,6-9,16,20H,4-5,10-15,17-18H2
InChIKeyLGOUFVJBVXASJR-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.48
Rot. Bonds6

About [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 35870300) has the molecular formula C24H29N5OS2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID35870300
Molecular FormulaC24H29N5OS2
Molecular Weight467.66 g/mol
Exact Mass467.18
IUPAC Name[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(Cn2nc(-c3cccs3)n(Cc3ccccc3)c2=S)CC1)N1CCCC1
InChIInChI=1S/C24H29N5OS2/c30-23(27-12-4-5-13-27)20-10-14-26(15-11-20)18-29-24(31)28(17-19-7-2-1-3-8-19)22(25-29)21-9-6-16-32-21/h1-3,6-9,16,20H,4-5,10-15,17-18H2
InChIKeyLGOUFVJBVXASJR-UHFFFAOYSA-N
XLogP4.48
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
CID 9320120
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663826
[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870314
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317572
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2119103
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 7911188
[1-(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286856

Frequently Asked Questions

What is the IUPAC name of [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 35870300) is [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(Cn2nc(-c3cccs3)n(Cc3ccccc3)c2=S)CC1)N1CCCC1.
What is the InChIKey of [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LGOUFVJBVXASJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS2/c30-23(27-12-4-5-13-27)20-10-14-26(15-11-20)18-29-24(31)28(17-19-7-2-1-3-8-19)22(25-29)21-9-6-16-32-21/h1-3,6-9,16,20H,4-5,10-15,17-18H2.
What are the key properties of [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 467.66 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 35870300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).