(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide

C22H25N5OS+2 — CID 9390450

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H23N5OS/c1-16(22(28)25-18-7-3-2-6-17(18)14-23)27-12-10-26(11-13-27)15-21-24-19-8-4-5-9-20(19)29-21/h2-9,16H,10-13,15H2,1H3,(H,25,28)/p+2/t16-/m0/s1
InChIKeyACHFNQREBJUMSQ-INIZCTEOSA-P
MW407.54 g/mol
LogP0.48
Rot. Bonds5

About (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide (PubChem CID 9390450) has the molecular formula C22H25N5OS+2 and a molecular weight of 407.54 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
PubChem CID9390450
Molecular FormulaC22H25N5OS+2
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H23N5OS/c1-16(22(28)25-18-7-3-2-6-17(18)14-23)27-12-10-26(11-13-27)15-21-24-19-8-4-5-9-20(19)29-21/h2-9,16H,10-13,15H2,1H3,(H,25,28)/p+2/t16-/m0/s1
InChIKeyACHFNQREBJUMSQ-INIZCTEOSA-P
XLogP0.48
TPSA74.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9390981
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
CID 9390327
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318483
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8693569
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 9390489
(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
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693612
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide (CID 9390450) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
The InChIKey is ACHFNQREBJUMSQ-INIZCTEOSA-P. The full InChI is InChI=1S/C22H23N5OS/c1-16(22(28)25-18-7-3-2-6-17(18)14-23)27-12-10-26(11-13-27)15-21-24-19-8-4-5-9-20(19)29-21/h2-9,16H,10-13,15H2,1H3,(H,25,28)/p+2/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide has a molecular weight of 407.54 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 9390450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).