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

C32H28N8O2S — CID 123742268

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

N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide (PubChem CID 123742268) has the molecular formula C32H28N8O2S and a molecular weight of 588.70 g/mol. Its IUPAC name is N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide
• PubChem CID: 123742268
• Molecular Formula: C32H28N8O2S
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.21
• IUPAC Name: N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)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/C32H28N8O2S/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/h3-17,19,25H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39)
• InChIKey: XLLHFYYRDKVYSQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 135.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
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-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide?

The IUPAC name of N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide (CID 123742268) is N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide.

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

The canonical SMILES for N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)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-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide?

The InChIKey is XLLHFYYRDKVYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2S/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/h3-17,19,25H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39).

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

N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide has a molecular weight of 588.70 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[4-(dimethylamino)but-2-enoylamino]benzamide is sourced from PubChem (CID 123742268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).