4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide

C32H37BrN6O2S — CID 42657812

About 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide

4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 42657812) has the molecular formula C32H37BrN6O2S and a molecular weight of 649.66 g/mol. Its IUPAC name is 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 42657812
• Molecular Formula: C32H37BrN6O2S
• Molecular Weight: 649.66 g/mol
• Exact Mass: 648.19
• IUPAC Name: 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
• SMILES: Cc1c(C(=O)N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C2)cnn1-c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C32H37BrN6O2S/c1-19(2)25-8-7-9-26(20(3)4)29(25)36-31(41)38-15-14-37(17-21(38)5)30(40)27-16-34-39(22(27)6)32-35-28(18-42-32)23-10-12-24(33)13-11-23/h7-13,16,18-21H,14-15,17H2,1-6H3,(H,36,41)
• InChIKey: YGWOCPPMRRTHOF-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide (CID 42657812) is 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide is Cc1c(C(=O)N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C2)cnn1-c1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?

The InChIKey is YGWOCPPMRRTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN6O2S/c1-19(2)25-8-7-9-26(20(3)4)29(25)36-31(41)38-15-14-37(17-21(38)5)30(40)27-16-34-39(22(27)6)32-35-28(18-42-32)23-10-12-24(33)13-11-23/h7-13,16,18-21H,14-15,17H2,1-6H3,(H,36,41).

What are the key properties of 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?

4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 649.66 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carbonyl]-N-[2,6-di(propan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42657812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).