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

C21H23N4O2S+ — CID 8832281

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N4O2S/c22-21(27)24-19(26)18(14-6-2-1-3-7-14)25-12-10-15(11-13-25)20-23-16-8-4-5-9-17(16)28-20/h1-9,15,18H,10-13H2,(H3,22,24,26,27)/p+1/t18-/m1/s1
InChIKeyMKOWHGPXLUDPHJ-GOSISDBHSA-O
MW395.51 g/mol
LogP1.99
Rot. Bonds4

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

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide (PubChem CID 8832281) has the molecular formula C21H23N4O2S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide
PubChem CID8832281
Molecular FormulaC21H23N4O2S+
Molecular Weight395.51 g/mol
Exact Mass395.15
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N4O2S/c22-21(27)24-19(26)18(14-6-2-1-3-7-14)25-12-10-15(11-13-25)20-23-16-8-4-5-9-17(16)28-20/h1-9,15,18H,10-13H2,(H3,22,24,26,27)/p+1/t18-/m1/s1
InChIKeyMKOWHGPXLUDPHJ-GOSISDBHSA-O
XLogP1.99
TPSA89.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
(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-(cyclohexylmethyl)propanamide
CID 9336897
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
CID 9336934
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide (CID 8832281) is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide is NC(=O)NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide?
The InChIKey is MKOWHGPXLUDPHJ-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22N4O2S/c22-21(27)24-19(26)18(14-6-2-1-3-7-14)25-12-10-15(11-13-25)20-23-16-8-4-5-9-17(16)28-20/h1-9,15,18H,10-13H2,(H3,22,24,26,27)/p+1/t18-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide?
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide has a molecular weight of 395.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-carbamoyl-2-phenylacetamide is sourced from PubChem (CID 8832281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).