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

C13H16N4OS — CID 61480562

IUPAC3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCC(C)c1csc(Nc2ccc(C(N)=O)cc2N)n1
InChIInChI=1S/C13H16N4OS/c1-7(2)11-6-19-13(17-11)16-10-4-3-8(12(15)18)5-9(10)14/h3-7H,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeySQXOEEOILZCNCT-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.69
Rot. Bonds4

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

3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 61480562) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID61480562
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCC(C)c1csc(Nc2ccc(C(N)=O)cc2N)n1
InChIInChI=1S/C13H16N4OS/c1-7(2)11-6-19-13(17-11)16-10-4-3-8(12(15)18)5-9(10)14/h3-7H,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeySQXOEEOILZCNCT-UHFFFAOYSA-N
XLogP2.69
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide (CID 61480562) is 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide is CC(C)c1csc(Nc2ccc(C(N)=O)cc2N)n1.
What is the InChIKey of 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is SQXOEEOILZCNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-7(2)11-6-19-13(17-11)16-10-4-3-8(12(15)18)5-9(10)14/h3-7H,14H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide?
3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 276.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 61480562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).