N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide

C21H22N3O3S+ — CID 7435569

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3S/c25-20(22-15-5-6-17-18(11-15)27-13-26-17)12-24-9-7-14(8-10-24)21-23-16-3-1-2-4-19(16)28-21/h1-6,11,14H,7-10,12-13H2,(H,22,25)/p+1
InChIKeyGPHOOOSLAKKLNQ-UHFFFAOYSA-O
MW396.49 g/mol
LogP2.43
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide (PubChem CID 7435569) has the molecular formula C21H22N3O3S+ and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
PubChem CID7435569
Molecular FormulaC21H22N3O3S+
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3S/c25-20(22-15-5-6-17-18(11-15)27-13-26-17)12-24-9-7-14(8-10-24)21-23-16-3-1-2-4-19(16)28-21/h1-6,11,14H,7-10,12-13H2,(H,22,25)/p+1
InChIKeyGPHOOOSLAKKLNQ-UHFFFAOYSA-O
XLogP2.43
TPSA64.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9337327
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7435523
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 17428185
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9337372
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 31670859
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 2697635
N-(1,3-benzodioxol-5-yl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605436
(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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide (CID 7435569) is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
The InChIKey is GPHOOOSLAKKLNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O3S/c25-20(22-15-5-6-17-18(11-15)27-13-26-17)12-24-9-7-14(8-10-24)21-23-16-3-1-2-4-19(16)28-21/h1-6,11,14H,7-10,12-13H2,(H,22,25)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7435569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).