tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate

C33H38N6O3S — CID 167627442

About tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate

tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate (PubChem CID 167627442) has the molecular formula C33H38N6O3S and a molecular weight of 598.77 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
• PubChem CID: 167627442
• Molecular Formula: C33H38N6O3S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.27
• IUPAC Name: tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
• SMILES: Cc1c(Nc2ccccc2)ccc(NC(=O)c2csc(-c3ccnnc3)n2)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C33H38N6O3S/c1-22-26(36-25-10-6-5-7-11-25)13-14-27(37-31(41)28-21-43-32(38-28)24-16-17-34-35-19-24)30(22)39-18-8-9-23(20-39)12-15-29(40)42-33(2,3)4/h5-7,10-11,13-14,16-17,19,21,23,36H,8-9,12,15,18,20H2,1-4H3,(H,37,41)/t23-/m0/s1
• InChIKey: NHSMJJLUGGDJTN-QHCPKHFHSA-N
• XLogP: 7.24
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate (CID 167627442) is tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate is Cc1c(Nc2ccccc2)ccc(NC(=O)c2csc(-c3ccnnc3)n2)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?

The InChIKey is NHSMJJLUGGDJTN-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H38N6O3S/c1-22-26(36-25-10-6-5-7-11-25)13-14-27(37-31(41)28-21-43-32(38-28)24-16-17-34-35-19-24)30(22)39-18-8-9-23(20-39)12-15-29(40)42-33(2,3)4/h5-7,10-11,13-14,16-17,19,21,23,36H,8-9,12,15,18,20H2,1-4H3,(H,37,41)/t23-/m0/s1.

What are the key properties of tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?

tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate has a molecular weight of 598.77 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 167627442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).