3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

C22H19N3OS — CID 91217889

IUPAC3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESCc1cc(N)cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C22H19N3OS/c1-13-3-8-19-20(11-13)27-22(25-19)15-4-6-18(7-5-15)24-21(26)16-9-14(2)10-17(23)12-16/h3-12H,23H2,1-2H3,(H,24,26)
InChIKeyQPSPYEDXHIURCP-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.41
Rot. Bonds3

About 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (PubChem CID 91217889) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
PubChem CID91217889
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESCc1cc(N)cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C22H19N3OS/c1-13-3-8-19-20(11-13)27-22(25-19)15-4-6-18(7-5-15)24-21(26)16-9-14(2)10-17(23)12-16/h3-12H,23H2,1-2H3,(H,24,26)
InChIKeyQPSPYEDXHIURCP-UHFFFAOYSA-N
XLogP5.41
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-6-methyl-3-((2-benzothiazolyl)ethyl)-2-pyridinone
CID 453438
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
4-Methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2899851
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
2-((4-Aminobenzoyl)amino)-5-(6-methyl-2-benzothiazolyl)benzenesulfonic acid
CID 231116
N-(3-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712469
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
2-(2-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2079669
2-(3-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2085164

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
The IUPAC name of 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (CID 91217889) is 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is Cc1cc(N)cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.
What is the InChIKey of 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
The InChIKey is QPSPYEDXHIURCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-13-3-8-19-20(11-13)27-22(25-19)15-4-6-18(7-5-15)24-21(26)16-9-14(2)10-17(23)12-16/h3-12H,23H2,1-2H3,(H,24,26).
What are the key properties of 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide has a molecular weight of 373.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 91217889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).