N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide

C22H20N4O2S — CID 20786114

IUPACN-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide
SMILESCOc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1
InChIInChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)29-22(26-19)24-13-14-6-8-15(9-7-14)21(27)25-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,26)(H,25,27)
InChIKeyRVNVHIPWKUWMGL-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.75
Rot. Bonds6

About N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide (PubChem CID 20786114) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide
PubChem CID20786114
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide
SMILESCOc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1
InChIInChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)29-22(26-19)24-13-14-6-8-15(9-7-14)21(27)25-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,26)(H,25,27)
InChIKeyRVNVHIPWKUWMGL-UHFFFAOYSA-N
XLogP4.75
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide (CID 20786114) is N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide is COc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide?
The InChIKey is RVNVHIPWKUWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)29-22(26-19)24-13-14-6-8-15(9-7-14)21(27)25-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 20786114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).