4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

C27H28ClN7O3S — CID 22488049

About 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (PubChem CID 22488049) has the molecular formula C27H28ClN7O3S and a molecular weight of 566.09 g/mol. Its IUPAC name is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
• PubChem CID: 22488049
• Molecular Formula: C27H28ClN7O3S
• Molecular Weight: 566.09 g/mol
• Exact Mass: 565.17
• IUPAC Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCCO2)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1CCc1cccs1
• InChI: InChI=1S/C27H28ClN7O3S/c28-24-15-25(32-27(31-24)35-8-6-29-18-35)34-10-9-33(7-5-20-2-1-13-39-20)21(17-34)26(36)30-16-19-3-4-22-23(14-19)38-12-11-37-22/h1-4,6,8,13-15,18,21H,5,7,9-12,16-17H2,(H,30,36)
• InChIKey: IDMSJOXWEDFGBW-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.09
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?

The IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide (CID 22488049) is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?

The canonical SMILES for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1CCc1cccs1.

What is the InChIKey of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?

The InChIKey is IDMSJOXWEDFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O3S/c28-24-15-25(32-27(31-24)35-8-6-29-18-35)34-10-9-33(7-5-20-2-1-13-39-20)21(17-34)26(36)30-16-19-3-4-22-23(14-19)38-12-11-37-22/h1-4,6,8,13-15,18,21H,5,7,9-12,16-17H2,(H,30,36).

What are the key properties of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide?

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide has a molecular weight of 566.09 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 22488049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).