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

C22H33N5O2S+2 — CID 9390414

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N5O2S/c1-16(21(28)25-22(29)23-17-7-3-2-4-8-17)27-13-11-26(12-14-27)15-20-24-18-9-5-6-10-19(18)30-20/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H2,23,25,28,29)/p+2/t16-/m0/s1
InChIKeyCHHSNIVBLJGTSG-INIZCTEOSA-P
MW431.61 g/mol
LogP0.13
Rot. Bonds5

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

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 9390414) has the molecular formula C22H33N5O2S+2 and a molecular weight of 431.61 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
PubChem CID9390414
Molecular FormulaC22H33N5O2S+2
Molecular Weight431.61 g/mol
Exact Mass431.23
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N5O2S/c1-16(21(28)25-22(29)23-17-7-3-2-4-8-17)27-13-11-26(12-14-27)15-20-24-18-9-5-6-10-19(18)30-20/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H2,23,25,28,29)/p+2/t16-/m0/s1
InChIKeyCHHSNIVBLJGTSG-INIZCTEOSA-P
XLogP0.13
TPSA79.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9388237
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-benzylpropanamide
CID 9390327
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
(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-(2-cyanophenyl)propanamide
CID 9390450
(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
(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-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8693569
(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102
(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896287
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8676877
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide (CID 9390414) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide is C[C@@H](C(=O)NC(=O)NC1CCCCC1)[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-(cyclohexylcarbamoyl)propanamide?
The InChIKey is CHHSNIVBLJGTSG-INIZCTEOSA-P. The full InChI is InChI=1S/C22H31N5O2S/c1-16(21(28)25-22(29)23-17-7-3-2-4-8-17)27-13-11-26(12-14-27)15-20-24-18-9-5-6-10-19(18)30-20/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H2,23,25,28,29)/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-(cyclohexylcarbamoyl)propanamide?
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 431.61 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 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-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 9390414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).