3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide

C32H41N5O3S — CID 130388652

About 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide (PubChem CID 130388652) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide
• PubChem CID: 130388652
• Molecular Formula: C32H41N5O3S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.29
• IUPAC Name: 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(CC(NS(=O)c2cccc(-c3ccc(OC(C)C)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
• InChI: InChI=1S/C32H41N5O3S/c1-22(2)40-28-11-9-25(10-12-28)26-6-4-8-29(21-26)41(39)36-30(20-24-5-3-7-27(19-24)31(34)35)32(38)37-17-14-23(13-16-33)15-18-37/h3-12,19,21-23,30,36H,13-18,20,33H2,1-2H3,(H3,34,35)
• InChIKey: ZRPRCCFUAZKTGV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 134.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?

The IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide (CID 130388652) is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide.

What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?

The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)c2cccc(-c3ccc(OC(C)C)cc3)c2)C(=O)N2CCC(CCN)CC2)c1.

What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?

The InChIKey is ZRPRCCFUAZKTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-22(2)40-28-11-9-25(10-12-28)26-6-4-8-29(21-26)41(39)36-30(20-24-5-3-7-27(19-24)31(34)35)32(38)37-17-14-23(13-16-33)15-18-37/h3-12,19,21-23,30,36H,13-18,20,33H2,1-2H3,(H3,34,35).

What are the key properties of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide has a molecular weight of 575.78 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide is sourced from PubChem (CID 130388652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).