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

C22H31N4O2S+ — CID 9388237

IUPAC(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
SMILESC[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H30N4O2S/c1-15(20(27)25-22(28)23-17-9-3-2-4-10-17)26-13-7-8-16(14-26)21-24-18-11-5-6-12-19(18)29-21/h5-6,11-12,15-17H,2-4,7-10,13-14H2,1H3,(H2,23,25,27,28)/p+1/t15-,16+/m1/s1
InChIKeyUQTBUSFYOAVGBY-CVEARBPZSA-O
MW415.58 g/mol
LogP2.61
Rot. Bonds4

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

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 9388237) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
PubChem CID9388237
Molecular FormulaC22H31N4O2S+
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Name(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
SMILESC[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H30N4O2S/c1-15(20(27)25-22(28)23-17-9-3-2-4-10-17)26-13-7-8-16(14-26)21-24-18-11-5-6-12-19(18)29-21/h5-6,11-12,15-17H,2-4,7-10,13-14H2,1H3,(H2,23,25,27,28)/p+1/t15-,16+/m1/s1
InChIKeyUQTBUSFYOAVGBY-CVEARBPZSA-O
XLogP2.61
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9388297
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8676877
(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
(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-(1-ethylpiperidin-1-ium-4-yl)acetamide
CID 8679886
(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8896865
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388192
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898959
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide (CID 9388237) is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide is C[C@H](C(=O)NC(=O)NC1CCCCC1)[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-(cyclohexylcarbamoyl)propanamide?
The InChIKey is UQTBUSFYOAVGBY-CVEARBPZSA-O. The full InChI is InChI=1S/C22H30N4O2S/c1-15(20(27)25-22(28)23-17-9-3-2-4-10-17)26-13-7-8-16(14-26)21-24-18-11-5-6-12-19(18)29-21/h5-6,11-12,15-17H,2-4,7-10,13-14H2,1H3,(H2,23,25,27,28)/p+1/t15-,16+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide?
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 415.58 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 9388237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).