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

C22H28N4O2S+2 — CID 9390929

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-18-8-6-17(7-9-18)14-23-21(27)15-25-10-12-26(13-11-25)16-22-24-19-4-2-3-5-20(19)29-22/h2-9H,10-16H2,1H3,(H,23,27)/p+2
InChIKeyHUYWLWUCBPSQQU-UHFFFAOYSA-P
MW412.56 g/mol
LogP-0.10
Rot. Bonds7

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

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 9390929) has the molecular formula C22H28N4O2S+2 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID9390929
Molecular FormulaC22H28N4O2S+2
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-18-8-6-17(7-9-18)14-23-21(27)15-25-10-12-26(13-11-25)16-22-24-19-4-2-3-5-20(19)29-22/h2-9H,10-16H2,1H3,(H,23,27)/p+2
InChIKeyHUYWLWUCBPSQQU-UHFFFAOYSA-P
XLogP-0.10
TPSA60.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 9390912
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
(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-[(2S)-heptan-2-yl]acetamide
CID 8693764
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42911654
N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8544027
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9046899

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 9390929) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[NH+]2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is HUYWLWUCBPSQQU-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26N4O2S/c1-28-18-8-6-17(7-9-18)14-23-21(27)15-25-10-12-26(13-11-25)16-22-24-19-4-2-3-5-20(19)29-22/h2-9H,10-16H2,1H3,(H,23,27)/p+2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 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-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9390929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).