(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one

C23H26N4OS+2 — CID 8693612

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N4OS/c1-16(23(28)18-14-24-19-7-3-2-6-17(18)19)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14,16,24H,10-13,15H2,1H3/p+2/t16-/m1/s1
InChIKeyKQAAZQAXMILFLQ-MRXNPFEDSA-P
MW406.56 g/mol
LogP1.33
Rot. Bonds5

About (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one

(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 8693612) has the molecular formula C23H26N4OS+2 and a molecular weight of 406.56 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID8693612
Molecular FormulaC23H26N4OS+2
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N4OS/c1-16(23(28)18-14-24-19-7-3-2-6-17(18)19)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14,16,24H,10-13,15H2,1H3/p+2/t16-/m1/s1
InChIKeyKQAAZQAXMILFLQ-MRXNPFEDSA-P
XLogP1.33
TPSA54.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693613
(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 7735287
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
CID 9390327
N-(2,6-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8917471
N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8804828
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9267256
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9390450
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 55540561
(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9390981
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8694594

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one (CID 8693612) is (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one is C[C@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is KQAAZQAXMILFLQ-MRXNPFEDSA-P. The full InChI is InChI=1S/C23H24N4OS/c1-16(23(28)18-14-24-19-7-3-2-6-17(18)19)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14,16,24H,10-13,15H2,1H3/p+2/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one?
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 406.56 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8693612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).