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

C18H24N3OS+ — CID 8676877

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
SMILESC[C@H](C(=O)NC1CC1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3OS/c1-12(17(22)19-14-6-7-14)21-10-8-13(9-11-21)18-20-15-4-2-3-5-16(15)23-18/h2-5,12-14H,6-11H2,1H3,(H,19,22)/p+1/t12-/m1/s1
InChIKeyPOZOHYJSZACNJV-GFCCVEGCSA-O
MW330.48 g/mol
LogP1.73
Rot. Bonds4

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

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide (PubChem CID 8676877) has the molecular formula C18H24N3OS+ and a molecular weight of 330.48 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
PubChem CID8676877
Molecular FormulaC18H24N3OS+
Molecular Weight330.48 g/mol
Exact Mass330.16
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
SMILESC[C@H](C(=O)NC1CC1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3OS/c1-12(17(22)19-14-6-7-14)21-10-8-13(9-11-21)18-20-15-4-2-3-5-16(15)23-18/h2-5,12-14H,6-11H2,1H3,(H,19,22)/p+1/t12-/m1/s1
InChIKeyPOZOHYJSZACNJV-GFCCVEGCSA-O
XLogP1.73
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide
CID 9336897
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9388237
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
CID 9336934
(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
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357194
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide (CID 8676877) is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide is C[C@H](C(=O)NC1CC1)[NH+]1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide?
The InChIKey is POZOHYJSZACNJV-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H23N3OS/c1-12(17(22)19-14-6-7-14)21-10-8-13(9-11-21)18-20-15-4-2-3-5-16(15)23-18/h2-5,12-14H,6-11H2,1H3,(H,19,22)/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide?
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide has a molecular weight of 330.48 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 8676877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).