2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide

C24H26N8O4S — CID 87159065

About 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide

2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide (PubChem CID 87159065) has the molecular formula C24H26N8O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide
• PubChem CID: 87159065
• Molecular Formula: C24H26N8O4S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide
• SMILES: [C-]#[N+]C(C)(C)NC(=O)c1ccccc1NC(=O)Nc1nc2c(s1)CN(c1cc(OC)nc(OC)n1)CC2
• InChI: InChI=1S/C24H26N8O4S/c1-24(2,25-3)31-20(33)14-8-6-7-9-15(14)26-21(34)30-23-27-16-10-11-32(13-17(16)37-23)18-12-19(35-4)29-22(28-18)36-5/h6-9,12H,10-11,13H2,1-2,4-5H3,(H,31,33)(H2,26,27,30,34)
• InChIKey: PQTSYBDPAIXQMP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 134.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide?

The IUPAC name of 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide (CID 87159065) is 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide.

What is the SMILES notation for 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide?

The canonical SMILES for 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide is [C-]#[N+]C(C)(C)NC(=O)c1ccccc1NC(=O)Nc1nc2c(s1)CN(c1cc(OC)nc(OC)n1)CC2.

What is the InChIKey of 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide?

The InChIKey is PQTSYBDPAIXQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4S/c1-24(2,25-3)31-20(33)14-8-6-7-9-15(14)26-21(34)30-23-27-16-10-11-32(13-17(16)37-23)18-12-19(35-4)29-22(28-18)36-5/h6-9,12H,10-11,13H2,1-2,4-5H3,(H,31,33)(H2,26,27,30,34).

What are the key properties of 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide?

2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide has a molecular weight of 522.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide is sourced from PubChem (CID 87159065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).