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

C25H32N4O2S — CID 24576284

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C(C)C)n1Cc1ccco1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2S/c1-18(2)23-26-27-25(29(23)17-22-10-7-15-31-22)32-19(3)24(30)28-13-11-21(12-14-28)16-20-8-5-4-6-9-20/h4-10,15,18-19,21H,11-14,16-17H2,1-3H3
InChIKeyGSBMLPPJPJWSJP-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.00
Rot. Bonds8

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

1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 24576284) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID24576284
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C(C)C)n1Cc1ccco1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2S/c1-18(2)23-26-27-25(29(23)17-22-10-7-15-31-22)32-19(3)24(30)28-13-11-21(12-14-28)16-20-8-5-4-6-9-20/h4-10,15,18-19,21H,11-14,16-17H2,1-3H3
InChIKeyGSBMLPPJPJWSJP-UHFFFAOYSA-N
XLogP5.00
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 24579145
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
2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17440277
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
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46625957
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 51968185
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78797532

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 24576284) is 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-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-propan-2-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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(C(C)C)n1Cc1ccco1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is GSBMLPPJPJWSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-18(2)23-26-27-25(29(23)17-22-10-7-15-31-22)32-19(3)24(30)28-13-11-21(12-14-28)16-20-8-5-4-6-9-20/h4-10,15,18-19,21H,11-14,16-17H2,1-3H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 452.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 24576284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).