N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide

C32H39N5O3S — CID 178032267

About N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide (PubChem CID 178032267) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide
• PubChem CID: 178032267
• Molecular Formula: C32H39N5O3S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.28
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide
• SMILES: CCN1CCC(S(=O)c2ccc3nccc(Oc4ccc(CC(=O)Nc5cnn(C(C)(C)C)c5)cc4C)c3c2)CC1
• InChI: InChI=1S/C32H39N5O3S/c1-6-36-15-12-25(13-16-36)41(39)26-8-9-28-27(19-26)30(11-14-33-28)40-29-10-7-23(17-22(29)2)18-31(38)35-24-20-34-37(21-24)32(3,4)5/h7-11,14,17,19-21,25H,6,12-13,15-16,18H2,1-5H3,(H,35,38)
• InChIKey: KYVZXZBWWSNKII-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide (CID 178032267) is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide is CCN1CCC(S(=O)c2ccc3nccc(Oc4ccc(CC(=O)Nc5cnn(C(C)(C)C)c5)cc4C)c3c2)CC1.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

The InChIKey is KYVZXZBWWSNKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-6-36-15-12-25(13-16-36)41(39)26-8-9-28-27(19-26)30(11-14-33-28)40-29-10-7-23(17-22(29)2)18-31(38)35-24-20-34-37(21-24)32(3,4)5/h7-11,14,17,19-21,25H,6,12-13,15-16,18H2,1-5H3,(H,35,38).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide has a molecular weight of 573.76 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide is sourced from PubChem (CID 178032267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).