(2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H28N6O2S — CID 135900615

IUPAC(2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CC1
InChIInChI=1S/C24H28N6O2S/c1-3-28-10-12-29(13-11-28)23(31)17(2)33-24-27-26-22(30(24)16-18-7-6-14-32-18)20-15-25-21-9-5-4-8-19(20)21/h4-9,14-15,17,25H,3,10-13,16H2,1-2H3/t17-/m1/s1
InChIKeyAUMICISVNZFOAO-QGZVFWFLSA-N
MW464.60 g/mol
LogP3.71
Rot. Bonds7

About (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 135900615) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID135900615
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name(2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CC1
InChIInChI=1S/C24H28N6O2S/c1-3-28-10-12-29(13-11-28)23(31)17(2)33-24-27-26-22(30(24)16-18-7-6-14-32-18)20-15-25-21-9-5-4-8-19(20)21/h4-9,14-15,17,25H,3,10-13,16H2,1-2H3/t17-/m1/s1
InChIKeyAUMICISVNZFOAO-QGZVFWFLSA-N
XLogP3.71
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 135889085
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
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903931
N-benzyl-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903927
2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 135903944
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
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-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17440277
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 136772177
(3R)-3-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135898105
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903928
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 135900615) is (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CC1.
What is the InChIKey of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is AUMICISVNZFOAO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-3-28-10-12-29(13-11-28)23(31)17(2)33-24-27-26-22(30(24)16-18-7-6-14-32-18)20-15-25-21-9-5-4-8-19(20)21/h4-9,14-15,17,25H,3,10-13,16H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 464.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 135900615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).