N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide

C30H38N4O3S — CID 143951251

About N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide

N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide (PubChem CID 143951251) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
• PubChem CID: 143951251
• Molecular Formula: C30H38N4O3S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
• SMILES: COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CN3CCCC3)c2)c1
• InChI: InChI=1S/C30H38N4O3S/c1-20-9-10-21(15-27(20)37-24-11-12-31-23(18-24)19-34-13-7-8-14-34)29(35)32-25-16-22(30(2,3)4)17-26(33-38-6)28(25)36-5/h9-12,15-18,33H,7-8,13-14,19H2,1-6H3,(H,32,35)
• InChIKey: AGLHJAHLHZNEMM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide (CID 143951251) is N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CN3CCCC3)c2)c1.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide?

The InChIKey is AGLHJAHLHZNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-20-9-10-21(15-27(20)37-24-11-12-31-23(18-24)19-34-13-7-8-14-34)29(35)32-25-16-22(30(2,3)4)17-26(33-38-6)28(25)36-5/h9-12,15-18,33H,7-8,13-14,19H2,1-6H3,(H,32,35).

What are the key properties of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide?

N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide has a molecular weight of 534.73 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide is sourced from PubChem (CID 143951251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).