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

C21H17N3OS — CID 58341983

IUPAC4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)sc2c1
InChIInChI=1S/C21H17N3OS/c1-13-2-11-18-19(12-13)26-21(24-18)15-5-9-17(10-6-15)23-20(25)14-3-7-16(22)8-4-14/h2-12H,22H2,1H3,(H,23,25)
InChIKeyUTHOUIDDHISQJS-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.11
Rot. Bonds3

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

4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (PubChem CID 58341983) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
PubChem CID58341983
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)sc2c1
InChIInChI=1S/C21H17N3OS/c1-13-2-11-18-19(12-13)26-21(24-18)15-5-9-17(10-6-15)23-20(25)14-3-7-16(22)8-4-14/h2-12H,22H2,1H3,(H,23,25)
InChIKeyUTHOUIDDHISQJS-UHFFFAOYSA-N
XLogP5.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.11
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

3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
6-(18F)fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 58342198
6-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide;2-bromopyridine;carbon dioxide;4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 161138153
5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 2111789
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
4-(imidazol-1-ylmethyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 60541926

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (CID 58341983) is 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)sc2c1.
What is the InChIKey of 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
The InChIKey is UTHOUIDDHISQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-13-2-11-18-19(12-13)26-21(24-18)15-5-9-17(10-6-15)23-20(25)14-3-7-16(22)8-4-14/h2-12H,22H2,1H3,(H,23,25).
What are the key properties of 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide has a molecular weight of 359.45 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 58341983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).