4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

C20H28N6OS — CID 112824626

About 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (PubChem CID 112824626) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
• PubChem CID: 112824626
• Molecular Formula: C20H28N6OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.20
• IUPAC Name: 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
• SMILES: Cc1cc(N2CCN(C(=O)Nc3nc4c(s3)CCCC4)CC2)nc(C(C)C)n1
• InChI: InChI=1S/C20H28N6OS/c1-13(2)18-21-14(3)12-17(23-18)25-8-10-26(11-9-25)20(27)24-19-22-15-6-4-5-7-16(15)28-19/h12-13H,4-11H2,1-3H3,(H,22,24,27)
• InChIKey: NYPDTSXNKCVJGR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

The IUPAC name of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (CID 112824626) is 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

What is the SMILES notation for 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

The canonical SMILES for 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is Cc1cc(N2CCN(C(=O)Nc3nc4c(s3)CCCC4)CC2)nc(C(C)C)n1.

What is the InChIKey of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

The InChIKey is NYPDTSXNKCVJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-13(2)18-21-14(3)12-17(23-18)25-8-10-26(11-9-25)20(27)24-19-22-15-6-4-5-7-16(15)28-19/h12-13H,4-11H2,1-3H3,(H,22,24,27).

What are the key properties of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?

4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 112824626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).