(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide

C21H23FN3OS+ — CID 9388297

IUPAC(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22FN3OS/c1-14(20(26)23-17-10-8-16(22)9-11-17)25-12-4-5-15(13-25)21-24-18-6-2-3-7-19(18)27-21/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,23,26)/p+1/t14-,15+/m1/s1
InChIKeyNKVVLOCBKDEIKO-CABCVRRESA-O
MW384.50 g/mol
LogP3.22
Rot. Bonds4

About (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 9388297) has the molecular formula C21H23FN3OS+ and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID9388297
Molecular FormulaC21H23FN3OS+
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22FN3OS/c1-14(20(26)23-17-10-8-16(22)9-11-17)25-12-4-5-15(13-25)21-24-18-6-2-3-7-19(18)27-21/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,23,26)/p+1/t14-,15+/m1/s1
InChIKeyNKVVLOCBKDEIKO-CABCVRRESA-O
XLogP3.22
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 9388166
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9388237
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357194
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 2563574
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8676877
4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 1430435
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide
CID 9336897
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide (CID 9388297) is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is NKVVLOCBKDEIKO-CABCVRRESA-O. The full InChI is InChI=1S/C21H22FN3OS/c1-14(20(26)23-17-10-8-16(22)9-11-17)25-12-4-5-15(13-25)21-24-18-6-2-3-7-19(18)27-21/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,23,26)/p+1/t14-,15+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 384.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 9388297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).