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

C23H34N4OS+2 — CID 8693569

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H32N4OS/c1-18(23(28)24-12-11-19-7-3-2-4-8-19)27-15-13-26(14-16-27)17-22-25-20-9-5-6-10-21(20)29-22/h5-7,9-10,18H,2-4,8,11-17H2,1H3,(H,24,28)/p+2/t18-/m0/s1
InChIKeyYPHWZTYNUYHLSP-SFHVURJKSA-P
MW414.62 g/mol
LogP0.97
Rot. Bonds7

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

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 8693569) has the molecular formula C23H34N4OS+2 and a molecular weight of 414.62 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID8693569
Molecular FormulaC23H34N4OS+2
Molecular Weight414.62 g/mol
Exact Mass414.24
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H32N4OS/c1-18(23(28)24-12-11-19-7-3-2-4-8-19)27-15-13-26(14-16-27)17-22-25-20-9-5-6-10-21(20)29-22/h5-7,9-10,18H,2-4,8,11-17H2,1H3,(H,24,28)/p+2/t18-/m0/s1
InChIKeyYPHWZTYNUYHLSP-SFHVURJKSA-P
XLogP0.97
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 35708598
(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-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)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527403
(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-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]azetidine-3-carboxamide
CID 52907998
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693612
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 9390912
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608

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-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 8693569) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is C[C@@H](C(=O)NCCC1=CCCCC1)[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-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is YPHWZTYNUYHLSP-SFHVURJKSA-P. The full InChI is InChI=1S/C23H32N4OS/c1-18(23(28)24-12-11-19-7-3-2-4-8-19)27-15-13-26(14-16-27)17-22-25-20-9-5-6-10-21(20)29-22/h5-7,9-10,18H,2-4,8,11-17H2,1H3,(H,24,28)/p+2/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 414.62 g/mol, XLogP of 0.97, 7 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-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 8693569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).