3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide

C29H34ClN5OS — CID 123335344

About 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide (PubChem CID 123335344) has the molecular formula C29H34ClN5OS and a molecular weight of 536.15 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
• PubChem CID: 123335344
• Molecular Formula: C29H34ClN5OS
• Molecular Weight: 536.15 g/mol
• Exact Mass: 535.22
• IUPAC Name: 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(CC(NSc2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
• InChI: InChI=1S/C29H34ClN5OS/c30-25-9-7-22(8-10-25)23-4-2-6-26(19-23)37-34-27(18-21-3-1-5-24(17-21)28(32)33)29(36)35-15-12-20(11-14-31)13-16-35/h1-10,17,19-20,27,34H,11-16,18,31H2,(H3,32,33)
• InChIKey: LFHGPHXRJUGHIZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.15
LogP ≤ 5	5.09
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?

The IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide (CID 123335344) is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide.

What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?

The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NSc2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CCN)CC2)c1.

What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?

The InChIKey is LFHGPHXRJUGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5OS/c30-25-9-7-22(8-10-25)23-4-2-6-26(19-23)37-34-27(18-21-3-1-5-24(17-21)28(32)33)29(36)35-15-12-20(11-14-31)13-16-35/h1-10,17,19-20,27,34H,11-16,18,31H2,(H3,32,33).

What are the key properties of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide?

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 536.15 g/mol, XLogP of 5.09, 10 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]-2-[[3-(4-chlorophenyl)phenyl]sulfanylamino]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 123335344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).