2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C25H31N5OS2 — CID 46813605

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)N1CCCC1c1cccs1
InChIInChI=1S/C25H31N5OS2/c31-24(29-15-7-11-21(29)22-12-8-16-32-22)19-33-25-27-26-23(18-28-13-5-2-6-14-28)30(25)17-20-9-3-1-4-10-20/h1,3-4,8-10,12,16,21H,2,5-7,11,13-15,17-19H2
InChIKeyQOSHZQKMLQXSMK-UHFFFAOYSA-N
MW481.69 g/mol
LogP4.83
Rot. Bonds8

About 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 46813605) has the molecular formula C25H31N5OS2 and a molecular weight of 481.69 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID46813605
Molecular FormulaC25H31N5OS2
Molecular Weight481.69 g/mol
Exact Mass481.20
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)N1CCCC1c1cccs1
InChIInChI=1S/C25H31N5OS2/c31-24(29-15-7-11-21(29)22-12-8-16-32-22)19-33-25-27-26-23(18-28-13-5-2-6-14-28)30(25)17-20-9-3-1-4-10-20/h1,3-4,8-10,12,16,21H,2,5-7,11,13-15,17-19H2
InChIKeyQOSHZQKMLQXSMK-UHFFFAOYSA-N
XLogP4.83
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone with MolForge

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Related Compounds

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027863
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112805355
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78799813
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027829
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027782
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 41184911
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027797
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813557
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
(4R)-5-[2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40986988

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 46813605) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)N1CCCC1c1cccs1.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is QOSHZQKMLQXSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS2/c31-24(29-15-7-11-21(29)22-12-8-16-32-22)19-33-25-27-26-23(18-28-13-5-2-6-14-28)30(25)17-20-9-3-1-4-10-20/h1,3-4,8-10,12,16,21H,2,5-7,11,13-15,17-19H2.
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 481.69 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 46813605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).