N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C34H38N6O3S — CID 58886190

About N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 58886190) has the molecular formula C34H38N6O3S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 58886190
• Molecular Formula: C34H38N6O3S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.27
• IUPAC Name: N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
• SMILES: CC(=O)N(c1ccc(C)cc1)c1nc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)cs1
• InChI: InChI=1S/C34H38N6O3S/c1-23-5-11-30(12-6-23)40(24(2)41)34-37-28(22-44-34)21-43-31-19-27(20-36-32(31)35)25-7-9-26(10-8-25)33(42)39-17-13-29(14-18-39)38-15-3-4-16-38/h5-12,19-20,22,29H,3-4,13-18,21H2,1-2H3,(H2,35,36)
• InChIKey: JZGLIMMSNWNJOM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 58886190) is N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is CC(=O)N(c1ccc(C)cc1)c1nc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)cs1.

What is the InChIKey of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is JZGLIMMSNWNJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3S/c1-23-5-11-30(12-6-23)40(24(2)41)34-37-28(22-44-34)21-43-31-19-27(20-36-32(31)35)25-7-9-26(10-8-25)33(42)39-17-13-29(14-18-39)38-15-3-4-16-38/h5-12,19-20,22,29H,3-4,13-18,21H2,1-2H3,(H2,35,36).

What are the key properties of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 610.78 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 58886190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).