N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide

C21H18N4OS2 — CID 11958571

IUPACN-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1
InChIInChI=1S/C21H18N4OS2/c1-13-8-10-16(11-9-13)23-20-24-17(12-27-20)18-14(2)22-21(28-18)25-19(26)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,23,24)(H,22,25,26)
InChIKeyVGCCRZXXRGZIGD-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.88
Rot. Bonds5

About N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide

N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11958571) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID11958571
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC NameN-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1
InChIInChI=1S/C21H18N4OS2/c1-13-8-10-16(11-9-13)23-20-24-17(12-27-20)18-14(2)22-21(28-18)25-19(26)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,23,24)(H,22,25,26)
InChIKeyVGCCRZXXRGZIGD-UHFFFAOYSA-N
XLogP5.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide (CID 11958571) is N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide is Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1.
What is the InChIKey of N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is VGCCRZXXRGZIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-8-10-16(11-9-13)23-20-24-17(12-27-20)18-14(2)22-21(28-18)25-19(26)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,23,24)(H,22,25,26).
What are the key properties of N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 406.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11958571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).