2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide

C23H30N4OS+2 — CID 9390912

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1)NCCCc1ccccc1
InChIInChI=1S/C23H28N4OS/c28-22(24-12-6-9-19-7-2-1-3-8-19)17-26-13-15-27(16-14-26)18-23-25-20-10-4-5-11-21(20)29-23/h1-5,7-8,10-11H,6,9,12-18H2,(H,24,28)/p+2
InChIKeyIHFACSKRVJVJGH-UHFFFAOYSA-P
MW410.59 g/mol
LogP0.33
Rot. Bonds8

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 9390912) has the molecular formula C23H30N4OS+2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID9390912
Molecular FormulaC23H30N4OS+2
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1)NCCCc1ccccc1
InChIInChI=1S/C23H28N4OS/c28-22(24-12-6-9-19-7-2-1-3-8-19)17-26-13-15-27(16-14-26)18-23-25-20-10-4-5-11-21(20)29-23/h1-5,7-8,10-11H,6,9,12-18H2,(H,24,28)/p+2
InChIKeyIHFACSKRVJVJGH-UHFFFAOYSA-P
XLogP0.33
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide
CID 8693764
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
CID 9390327
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8994010
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8711850
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide (CID 9390912) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide is O=C(C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1)NCCCc1ccccc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is IHFACSKRVJVJGH-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H28N4OS/c28-22(24-12-6-9-19-7-2-1-3-8-19)17-26-13-15-27(16-14-26)18-23-25-20-10-4-5-11-21(20)29-23/h1-5,7-8,10-11H,6,9,12-18H2,(H,24,28)/p+2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 410.59 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 9390912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).