N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C101H81N19O6S — CID 158831045

About N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 158831045) has the molecular formula C101H81N19O6S and a molecular weight of 1688.95 g/mol. Its IUPAC name is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 158831045
• Molecular Formula: C101H81N19O6S
• Molecular Weight: 1688.95 g/mol
• Exact Mass: 1687.63
• IUPAC Name: N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
• InChI: InChI=1S/C37H33N7O2.C34H26N6O2.C30H22N6O2S/c1-43(2)22-9-14-31(45)25-26-10-8-13-28(24-26)36(46)39-29-16-18-30(19-17-29)40-37-38-21-20-32(41-37)34-33-15-6-7-23-44(33)42-35(34)27-11-4-3-5-12-27;1-2-28(41)22-23-9-8-12-25(21-23)33(42)36-26-14-16-27(17-15-26)37-34-35-19-18-29(38-34)31-30-13-6-7-20-40(30)39-32(31)24-10-4-3-5-11-24;1-2-23(37)17-19-6-5-7-20(16-19)28(38)33-21-10-12-22(13-11-21)34-30-32-15-14-25(36-30)24(18-31)29-35-26-8-3-4-9-27(26)39-29/h3-21,23-24H,22,25H2,1-2H3,(H,39,46)(H,38,40,41);2-21H,1,22H2,(H,36,42)(H,35,37,38);2-16,35H,1,17H2,(H,33,38)(H,32,34,36)/b14-9+;;29-24-
• InChIKey: IXAXLSQCWHAQPK-RDGGCQOGSA-N
• XLogP: 19.62
• TPSA: 325.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.95
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 158831045) is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.

What is the InChIKey of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is IXAXLSQCWHAQPK-RDGGCQOGSA-N. The full InChI is InChI=1S/C37H33N7O2.C34H26N6O2.C30H22N6O2S/c1-43(2)22-9-14-31(45)25-26-10-8-13-28(24-26)36(46)39-29-16-18-30(19-17-29)40-37-38-21-20-32(41-37)34-33-15-6-7-23-44(33)42-35(34)27-11-4-3-5-12-27;1-2-28(41)22-23-9-8-12-25(21-23)33(42)36-26-14-16-27(17-15-26)37-34-35-19-18-29(38-34)31-30-13-6-7-20-40(30)39-32(31)24-10-4-3-5-11-24;1-2-23(37)17-19-6-5-7-20(16-19)28(38)33-21-10-12-22(13-11-21)34-30-32-15-14-25(36-30)24(18-31)29-35-26-8-3-4-9-27(26)39-29/h3-21,23-24H,22,25H2,1-2H3,(H,39,46)(H,38,40,41);2-21H,1,22H2,(H,36,42)(H,35,37,38);2-16,35H,1,17H2,(H,33,38)(H,32,34,36)/b14-9+;;29-24-.

What are the key properties of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 1688.95 g/mol, XLogP of 19.62, 28 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 158831045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).