2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide

C22H17N3O3S — CID 117093085

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc2nc(NCc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C22H17N3O3S/c26-21(24-16-4-2-1-3-5-16)15-7-8-17-20(11-15)29-22(25-17)23-12-14-6-9-18-19(10-14)28-13-27-18/h1-11H,12-13H2,(H,23,25)(H,24,26)
InChIKeyTWUSDEZYONZASD-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.89
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide (PubChem CID 117093085) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
PubChem CID117093085
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc2nc(NCc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C22H17N3O3S/c26-21(24-16-4-2-1-3-5-16)15-7-8-17-20(11-15)29-22(25-17)23-12-14-6-9-18-19(10-14)28-13-27-18/h1-11H,12-13H2,(H,23,25)(H,24,26)
InChIKeyTWUSDEZYONZASD-UHFFFAOYSA-N
XLogP4.89
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 117085508
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
N-benzo[g][1,3]benzothiazol-2-yl-1,3-benzodioxole-5-carboxamide
CID 40959415
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide (CID 117093085) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccccc1)c1ccc2nc(NCc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is TWUSDEZYONZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21(24-16-4-2-1-3-5-16)15-7-8-17-20(11-15)29-22(25-17)23-12-14-6-9-18-19(10-14)28-13-27-18/h1-11H,12-13H2,(H,23,25)(H,24,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117093085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).