3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C26H32N8O3S — CID 175759613

About 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 175759613) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 175759613
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: COCCn1cc(-c2sc3c(C(N)=O)cnn3c2-c2cc(NC(=O)CN3CCCCCC3)cnc2C)cn1
• InChI: InChI=1S/C26H32N8O3S/c1-17-20(11-19(13-28-17)31-22(35)16-32-7-5-3-4-6-8-32)23-24(18-12-29-33(15-18)9-10-37-2)38-26-21(25(27)36)14-30-34(23)26/h11-15H,3-10,16H2,1-2H3,(H2,27,36)(H,31,35)
• InChIKey: ZPJYDOWGOGQAOU-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 132.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 175759613) is 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is COCCn1cc(-c2sc3c(C(N)=O)cnn3c2-c2cc(NC(=O)CN3CCCCCC3)cnc2C)cn1.

What is the InChIKey of 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is ZPJYDOWGOGQAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-17-20(11-19(13-28-17)31-22(35)16-32-7-5-3-4-6-8-32)23-24(18-12-29-33(15-18)9-10-37-2)38-26-21(25(27)36)14-30-34(23)26/h11-15H,3-10,16H2,1-2H3,(H2,27,36)(H,31,35).

What are the key properties of 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(azepan-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 175759613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).