N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide

C32H30N8O2S — CID 123211763

About N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide

N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide (PubChem CID 123211763) has the molecular formula C32H30N8O2S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide
• PubChem CID: 123211763
• Molecular Formula: C32H30N8O2S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.22
• IUPAC Name: N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide
• SMILES: CN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(C(C#N)C4Nc5ccccc5S4)n3)cc2)c1
• InChI: InChI=1S/C32H30N8O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31/h3-17,19,25,31,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39)
• InChIKey: GIOZXYDKDHILPI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 135.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide?

The IUPAC name of N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide (CID 123211763) is N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide.

What is the SMILES notation for N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide?

The canonical SMILES for N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide is CN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(C(C#N)C4Nc5ccccc5S4)n3)cc2)c1.

What is the InChIKey of N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide?

The InChIKey is GIOZXYDKDHILPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31/h3-17,19,25,31,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39).

What are the key properties of N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide?

N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide has a molecular weight of 590.71 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide is sourced from PubChem (CID 123211763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).