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

C21H34N4OS+2 — CID 8693764

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide
SMILESCCCCC[C@H](C)NC(=O)C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H32N4OS/c1-3-4-5-8-17(2)22-20(26)15-24-11-13-25(14-12-24)16-21-23-18-9-6-7-10-19(18)27-21/h6-7,9-10,17H,3-5,8,11-16H2,1-2H3,(H,22,26)/p+2/t17-/m0/s1
InChIKeyMIWIEEDIPIOZSU-KRWDZBQOSA-P
MW390.60 g/mol
LogP0.66
Rot. Bonds9

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

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide (PubChem CID 8693764) has the molecular formula C21H34N4OS+2 and a molecular weight of 390.60 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide
PubChem CID8693764
Molecular FormulaC21H34N4OS+2
Molecular Weight390.60 g/mol
Exact Mass390.24
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide
SMILESCCCCC[C@H](C)NC(=O)C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H32N4OS/c1-3-4-5-8-17(2)22-20(26)15-24-11-13-25(14-12-24)16-21-23-18-9-6-7-10-19(18)27-21/h6-7,9-10,17H,3-5,8,11-16H2,1-2H3,(H,22,26)/p+2/t17-/m0/s1
InChIKeyMIWIEEDIPIOZSU-KRWDZBQOSA-P
XLogP0.66
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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-(3-phenylpropyl)acetamide
CID 9390912
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848239
(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]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9390450
(2R)-N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9390981
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8693654
(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]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8693634

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide (CID 8693764) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide is CCCCC[C@H](C)NC(=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-[(2S)-heptan-2-yl]acetamide?
The InChIKey is MIWIEEDIPIOZSU-KRWDZBQOSA-P. The full InChI is InChI=1S/C21H32N4OS/c1-3-4-5-8-17(2)22-20(26)15-24-11-13-25(14-12-24)16-21-23-18-9-6-7-10-19(18)27-21/h6-7,9-10,17H,3-5,8,11-16H2,1-2H3,(H,22,26)/p+2/t17-/m0/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-heptan-2-yl]acetamide has a molecular weight of 390.60 g/mol, XLogP of 0.66, 9 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-[(2S)-heptan-2-yl]acetamide is sourced from PubChem (CID 8693764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).