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

C25H32N6O2S — CID 55548372

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N6O2S/c1-20(23(32)29-15-13-28(14-16-29)18-21-8-3-2-4-9-21)34-25-27-26-24(30-11-5-6-12-30)31(25)19-22-10-7-17-33-22/h2-4,7-10,17,20H,5-6,11-16,18-19H2,1H3
InChIKeyHLIGUUMBYFZCDK-UHFFFAOYSA-N
MW480.64 g/mol
LogP3.34
Rot. Bonds8

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

1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 55548372) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID55548372
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N6O2S/c1-20(23(32)29-15-13-28(14-16-29)18-21-8-3-2-4-9-21)34-25-27-26-24(30-11-5-6-12-30)31(25)19-22-10-7-17-33-22/h2-4,7-10,17,20H,5-6,11-16,18-19H2,1H3
InChIKeyHLIGUUMBYFZCDK-UHFFFAOYSA-N
XLogP3.34
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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-[[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-(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-[[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
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134038593
(2R)-1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 51929619
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
1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16586872
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509
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
N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55548248

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 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) is 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is HLIGUUMBYFZCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-20(23(32)29-15-13-28(14-16-29)18-21-8-3-2-4-9-21)34-25-27-26-24(30-11-5-6-12-30)31(25)19-22-10-7-17-33-22/h2-4,7-10,17,20H,5-6,11-16,18-19H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 480.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 55548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).