2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide

C27H31N5O3S — CID 58799121

About 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide

2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 58799121) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide
• PubChem CID: 58799121
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide
• SMILES: CC(C)N(C(=O)Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21)C(C)C
• InChI: InChI=1S/C27H31N5O3S/c1-18(2)32(19(3)4)24(33)17-31-22-9-6-5-8-20(22)25(21(16-28)26(31)34)29-11-13-30(14-12-29)27(35)23-10-7-15-36-23/h5-10,15,18-19H,11-14,17H2,1-4H3
• InChIKey: UXDXAWWGNOGIRT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 89.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide?

The IUPAC name of 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide (CID 58799121) is 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide.

What is the SMILES notation for 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide?

The canonical SMILES for 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21)C(C)C.

What is the InChIKey of 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide?

The InChIKey is UXDXAWWGNOGIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-18(2)32(19(3)4)24(33)17-31-22-9-6-5-8-20(22)25(21(16-28)26(31)34)29-11-13-30(14-12-29)27(35)23-10-7-15-36-23/h5-10,15,18-19H,11-14,17H2,1-4H3.

What are the key properties of 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide?

2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 505.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 58799121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).