2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide

C16H14N4OS — CID 141123181

IUPAC2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1c(Nc2nc(-c3ccncc3)cs2)cccc1C(N)=O
InChIInChI=1S/C16H14N4OS/c1-10-12(15(17)21)3-2-4-13(10)19-16-20-14(9-22-16)11-5-7-18-8-6-11/h2-9H,1H3,(H2,17,21)(H,19,20)
InChIKeyCAGKXSVMBUDDKY-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.36
Rot. Bonds4

About 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide

2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 141123181) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID141123181
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1c(Nc2nc(-c3ccncc3)cs2)cccc1C(N)=O
InChIInChI=1S/C16H14N4OS/c1-10-12(15(17)21)3-2-4-13(10)19-16-20-14(9-22-16)11-5-7-18-8-6-11/h2-9H,1H3,(H2,17,21)(H,19,20)
InChIKeyCAGKXSVMBUDDKY-UHFFFAOYSA-N
XLogP3.36
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_M(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide (CID 141123181) is 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1c(Nc2nc(-c3ccncc3)cs2)cccc1C(N)=O.
What is the InChIKey of 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is CAGKXSVMBUDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-10-12(15(17)21)3-2-4-13(10)19-16-20-14(9-22-16)11-5-7-18-8-6-11/h2-9H,1H3,(H2,17,21)(H,19,20).
What are the key properties of 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide?
2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 310.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 141123181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).