N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine

C25H31N5OS2 — CID 67513224

About N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine

N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 67513224) has the molecular formula C25H31N5OS2 and a molecular weight of 481.69 g/mol. Its IUPAC name is N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine
• PubChem CID: 67513224
• Molecular Formula: C25H31N5OS2
• Molecular Weight: 481.69 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine
• SMILES: CN1CCC(OC(c2cccc(SCCNC3=NCCS3)c2)c2nc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C25H31N5OS2/c1-30-13-9-19(10-14-30)31-23(24-28-21-7-2-3-8-22(21)29-24)18-5-4-6-20(17-18)32-15-11-26-25-27-12-16-33-25/h2-8,17,19,23H,9-16H2,1H3,(H,26,27)(H,28,29)
• InChIKey: XBRSADOJTOZYGZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 65.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine?

The IUPAC name of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 67513224) is N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine.

What is the SMILES notation for N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine?

The canonical SMILES for N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine is CN1CCC(OC(c2cccc(SCCNC3=NCCS3)c2)c2nc3ccccc3[nH]2)CC1.

What is the InChIKey of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine?

The InChIKey is XBRSADOJTOZYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS2/c1-30-13-9-19(10-14-30)31-23(24-28-21-7-2-3-8-22(21)29-24)18-5-4-6-20(17-18)32-15-11-26-25-27-12-16-33-25/h2-8,17,19,23H,9-16H2,1H3,(H,26,27)(H,28,29).

What are the key properties of N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine?

N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 481.69 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 67513224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).