N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide

C30H25N7O2S — CID 89065587

About N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide

N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide (PubChem CID 89065587) has the molecular formula C30H25N7O2S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide
• PubChem CID: 89065587
• Molecular Formula: C30H25N7O2S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide
• SMILES: CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ccc2nc(NC(=O)c3cccnc3)sc2n1
• InChI: InChI=1S/C30H25N7O2S/c1-30(2,18-31)21-9-4-7-19(15-21)26(38)33-22-10-5-11-23(16-22)37(3)25-13-12-24-28(35-25)40-29(34-24)36-27(39)20-8-6-14-32-17-20/h4-17H,1-3H3,(H,33,38)(H,34,36,39)
• InChIKey: BMPDVQYLCTTWRD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide (CID 89065587) is N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide is CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ccc2nc(NC(=O)c3cccnc3)sc2n1.

What is the InChIKey of N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide?

The InChIKey is BMPDVQYLCTTWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O2S/c1-30(2,18-31)21-9-4-7-19(15-21)26(38)33-22-10-5-11-23(16-22)37(3)25-13-12-24-28(35-25)40-29(34-24)36-27(39)20-8-6-14-32-17-20/h4-17H,1-3H3,(H,33,38)(H,34,36,39).

What are the key properties of N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide?

N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 89065587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).