1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C29H30N5O3S+ — CID 2496608

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C29H29N5O3S/c35-27(33-17-15-32(16-18-33)19-22-9-3-1-4-10-22)21-38-29-31-30-28(34(29)23-11-5-2-6-12-23)26-20-36-24-13-7-8-14-25(24)37-26/h1-14,26H,15-21H2/p+1/t26-/m1/s1
InChIKeyHQDQYWVLQVRSIA-AREMUKBSSA-O
MW528.66 g/mol
LogP2.80
Rot. Bonds7

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2496608) has the molecular formula C29H30N5O3S+ and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2496608
Molecular FormulaC29H30N5O3S+
Molecular Weight528.66 g/mol
Exact Mass528.21
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C29H29N5O3S/c35-27(33-17-15-32(16-18-33)19-22-9-3-1-4-10-22)21-38-29-31-30-28(34(29)23-11-5-2-6-12-23)26-20-36-24-13-7-8-14-25(24)37-26/h1-14,26H,15-21H2/p+1/t26-/m1/s1
InChIKeyHQDQYWVLQVRSIA-AREMUKBSSA-O
XLogP2.80
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2415831
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2347451
2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2898012
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517
1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3459357
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16764975
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2542713
N-(5-chloro-2-pyridinyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4883116

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2496608) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HQDQYWVLQVRSIA-AREMUKBSSA-O. The full InChI is InChI=1S/C29H29N5O3S/c35-27(33-17-15-32(16-18-33)19-22-9-3-1-4-10-22)21-38-29-31-30-28(34(29)23-11-5-2-6-12-23)26-20-36-24-13-7-8-14-25(24)37-26/h1-14,26H,15-21H2/p+1/t26-/m1/s1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 528.66 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2496608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).