N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide

C32H40N6O4S — CID 123501925

About N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide

N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide (PubChem CID 123501925) has the molecular formula C32H40N6O4S and a molecular weight of 604.78 g/mol. Its IUPAC name is N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide
• PubChem CID: 123501925
• Molecular Formula: C32H40N6O4S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.28
• IUPAC Name: N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide
• SMILES: C=c1c(C#N)c(O)n(N(C(C)=O)C(=O)c2ccccc2)c(=O)/c1=C\c1sc(N(CCCC)CCCC)nc1N(CC)CC
• InChI: InChI=1S/C32H40N6O4S/c1-7-11-18-36(19-12-8-2)32-34-28(35(9-3)10-4)27(43-32)20-25-22(5)26(21-33)31(42)38(30(25)41)37(23(6)39)29(40)24-16-14-13-15-17-24/h13-17,20,42H,5,7-12,18-19H2,1-4,6H3/b25-20-
• InChIKey: MPHCJOJOECIYIJ-QQTULTPQSA-N
• XLogP: 3.70
• TPSA: 122.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide?

The IUPAC name of N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide (CID 123501925) is N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide.

What is the SMILES notation for N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide?

The canonical SMILES for N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide is C=c1c(C#N)c(O)n(N(C(C)=O)C(=O)c2ccccc2)c(=O)/c1=C\c1sc(N(CCCC)CCCC)nc1N(CC)CC.

What is the InChIKey of N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide?

The InChIKey is MPHCJOJOECIYIJ-QQTULTPQSA-N. The full InChI is InChI=1S/C32H40N6O4S/c1-7-11-18-36(19-12-8-2)32-34-28(35(9-3)10-4)27(43-32)20-25-22(5)26(21-33)31(42)38(30(25)41)37(23(6)39)29(40)24-16-14-13-15-17-24/h13-17,20,42H,5,7-12,18-19H2,1-4,6H3/b25-20-.

What are the key properties of N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide?

N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide has a molecular weight of 604.78 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-(diethylamino)-1,3-thiazol-5-yl]methylidene]-2-hydroxy-4-methylidene-6-oxo-1-pyridinyl]benzamide is sourced from PubChem (CID 123501925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).