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

C22H28N4OS+2 — CID 9390327

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H26N4OS/c1-17(22(27)23-15-18-7-3-2-4-8-18)26-13-11-25(12-14-26)16-21-24-19-9-5-6-10-20(19)28-21/h2-10,17H,11-16H2,1H3,(H,23,27)/p+2/t17-/m0/s1
InChIKeyNLXVURHZHAMYFC-KRWDZBQOSA-P
MW396.56 g/mol
LogP0.28
Rot. Bonds6

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

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide (PubChem CID 9390327) has the molecular formula C22H28N4OS+2 and a molecular weight of 396.56 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
PubChem CID9390327
Molecular FormulaC22H28N4OS+2
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H26N4OS/c1-17(22(27)23-15-18-7-3-2-4-8-18)26-13-11-25(12-14-26)16-21-24-19-9-5-6-10-20(19)28-21/h2-10,17H,11-16H2,1H3,(H,23,27)/p+2/t17-/m0/s1
InChIKeyNLXVURHZHAMYFC-KRWDZBQOSA-P
XLogP0.28
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8693569
(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
(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-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318483
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693612
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
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 9390912
(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
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide (CID 9390327) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide is C[C@@H](C(=O)NCc1ccccc1)[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-benzylpropanamide?
The InChIKey is NLXVURHZHAMYFC-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H26N4OS/c1-17(22(27)23-15-18-7-3-2-4-8-18)26-13-11-25(12-14-26)16-21-24-19-9-5-6-10-20(19)28-21/h2-10,17H,11-16H2,1H3,(H,23,27)/p+2/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide?
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide has a molecular weight of 396.56 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 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-benzylpropanamide is sourced from PubChem (CID 9390327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).