1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C27H35N5O2S — CID 24613366

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H35N5O2S/c1-21(25(33)30-16-12-23(13-17-30)19-22-9-4-2-5-10-22)35-27-29-28-26(31-14-6-3-7-15-31)32(27)20-24-11-8-18-34-24/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3
InChIKeyXYKRDEVEZOKPMZ-UHFFFAOYSA-N
MW493.68 g/mol
LogP4.87
Rot. Bonds8

About 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 24613366) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID24613366
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H35N5O2S/c1-21(25(33)30-16-12-23(13-17-30)19-22-9-4-2-5-10-22)35-27-29-28-26(31-14-6-3-7-15-31)32(27)20-24-11-8-18-34-24/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3
InChIKeyXYKRDEVEZOKPMZ-UHFFFAOYSA-N
XLogP4.87
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24576284
1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55548372
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55540338
2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17440277
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 42934866
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134038593
4-[2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 55495521
N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43051220
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16586920
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495810

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 24613366) is 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is XYKRDEVEZOKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-21(25(33)30-16-12-23(13-17-30)19-22-9-4-2-5-10-22)35-27-29-28-26(31-14-6-3-7-15-31)32(27)20-24-11-8-18-34-24/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 493.68 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 24613366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).