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

C22H32N3OS+ — CID 9336897

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide
SMILESC[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N3OS/c1-16(21(26)23-15-17-7-3-2-4-8-17)25-13-11-18(12-14-25)22-24-19-9-5-6-10-20(19)27-22/h5-6,9-10,16-18H,2-4,7-8,11-15H2,1H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyKUUOQMOSYQTTNS-INIZCTEOSA-O
MW386.59 g/mol
LogP3.14
Rot. Bonds5

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

(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide (PubChem CID 9336897) has the molecular formula C22H32N3OS+ and a molecular weight of 386.59 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide
PubChem CID9336897
Molecular FormulaC22H32N3OS+
Molecular Weight386.59 g/mol
Exact Mass386.23
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide
SMILESC[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N3OS/c1-16(21(26)23-15-17-7-3-2-4-8-17)25-13-11-18(12-14-25)22-24-19-9-5-6-10-20(19)27-22/h5-6,9-10,16-18H,2-4,7-8,11-15H2,1H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyKUUOQMOSYQTTNS-INIZCTEOSA-O
XLogP3.14
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide with MolForge

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8676877
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
CID 9336934
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9388237
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide
CID 8832281
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9388297
(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 2565316
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide (CID 9336897) is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide is C[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide?
The InChIKey is KUUOQMOSYQTTNS-INIZCTEOSA-O. The full InChI is InChI=1S/C22H31N3OS/c1-16(21(26)23-15-17-7-3-2-4-8-17)25-13-11-18(12-14-25)22-24-19-9-5-6-10-20(19)27-22/h5-6,9-10,16-18H,2-4,7-8,11-15H2,1H3,(H,23,26)/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide?
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide has a molecular weight of 386.59 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide is sourced from PubChem (CID 9336897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).