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

C24H30N3OS+ — CID 9336934

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N3OS/c1-3-26(17-19-9-5-4-6-10-19)24(28)18(2)27-15-13-20(14-16-27)23-25-21-11-7-8-12-22(21)29-23/h4-12,18,20H,3,13-17H2,1-2H3/p+1/t18-/m0/s1
InChIKeyNMEGNQKJNVCFOB-SFHVURJKSA-O
MW408.59 g/mol
LogP3.50
Rot. Bonds6

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

(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide (PubChem CID 9336934) has the molecular formula C24H30N3OS+ and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
PubChem CID9336934
Molecular FormulaC24H30N3OS+
Molecular Weight408.59 g/mol
Exact Mass408.21
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N3OS/c1-3-26(17-19-9-5-4-6-10-19)24(28)18(2)27-15-13-20(14-16-27)23-25-21-11-7-8-12-22(21)29-23/h4-12,18,20H,3,13-17H2,1-2H3/p+1/t18-/m0/s1
InChIKeyNMEGNQKJNVCFOB-SFHVURJKSA-O
XLogP3.50
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-yl]-N-benzyl-N-methylpropanamide
CID 9356997
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide
CID 9336897
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide
CID 8832281
(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
CID 9443239
(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304860
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylbutanamide
CID 42884260
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide (CID 9336934) is (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide is CCN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide?
The InChIKey is NMEGNQKJNVCFOB-SFHVURJKSA-O. The full InChI is InChI=1S/C24H29N3OS/c1-3-26(17-19-9-5-4-6-10-19)24(28)18(2)27-15-13-20(14-16-27)23-25-21-11-7-8-12-22(21)29-23/h4-12,18,20H,3,13-17H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide?
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide has a molecular weight of 408.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 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-benzyl-N-ethylpropanamide is sourced from PubChem (CID 9336934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).