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

C20H26N4OS2+2 — CID 8693634

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H24N4OS2/c1-22(12-16-6-11-26-15-16)20(25)14-24-9-7-23(8-10-24)13-19-21-17-4-2-3-5-18(17)27-19/h2-6,11,15H,7-10,12-14H2,1H3/p+2
InChIKeyWZJCPTDSDBPKPX-UHFFFAOYSA-P
MW402.59 g/mol
LogP0.30
Rot. Bonds6

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

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 8693634) has the molecular formula C20H26N4OS2+2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID8693634
Molecular FormulaC20H26N4OS2+2
Molecular Weight402.59 g/mol
Exact Mass402.15
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H24N4OS2/c1-22(12-16-6-11-26-15-16)20(25)14-24-9-7-23(8-10-24)13-19-21-17-4-2-3-5-18(17)27-19/h2-6,11,15H,7-10,12-14H2,1H3/p+2
InChIKeyWZJCPTDSDBPKPX-UHFFFAOYSA-P
XLogP0.30
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8693654
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 9006502
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-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 9390912
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8711850
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
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 8693634) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is CN(Cc1ccsc1)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-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is WZJCPTDSDBPKPX-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24N4OS2/c1-22(12-16-6-11-26-15-16)20(25)14-24-9-7-23(8-10-24)13-19-21-17-4-2-3-5-18(17)27-19/h2-6,11,15H,7-10,12-14H2,1H3/p+2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 402.59 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 8693634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).