2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide

C22H27FN4OS+2 — CID 8693654

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25FN4OS/c1-25(14-17-6-2-3-7-18(17)23)22(28)16-27-12-10-26(11-13-27)15-21-24-19-8-4-5-9-20(19)29-21/h2-9H,10-16H2,1H3/p+2
InChIKeyMEXPYCNVNOTHHQ-UHFFFAOYSA-P
MW414.55 g/mol
LogP0.38
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 8693654) has the molecular formula C22H27FN4OS+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
PubChem CID8693654
Molecular FormulaC22H27FN4OS+2
Molecular Weight414.55 g/mol
Exact Mass414.19
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1F)C(=O)C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25FN4OS/c1-25(14-17-6-2-3-7-18(17)23)22(28)16-27-12-10-26(11-13-27)15-21-24-19-8-4-5-9-20(19)29-21/h2-9H,10-16H2,1H3/p+2
InChIKeyMEXPYCNVNOTHHQ-UHFFFAOYSA-P
XLogP0.38
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8693634
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
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-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 9390912

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide (CID 8693654) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccccc1F)C(=O)C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is MEXPYCNVNOTHHQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H25FN4OS/c1-25(14-17-6-2-3-7-18(17)23)22(28)16-27-12-10-26(11-13-27)15-21-24-19-8-4-5-9-20(19)29-21/h2-9H,10-16H2,1H3/p+2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 414.55 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 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-[(2-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8693654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).