5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide

C25H30N4O6S — CID 91532474

About 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide

5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide (PubChem CID 91532474) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide
• PubChem CID: 91532474
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide
• SMILES: O=C(NOC1CCCCO1)c1ccc(-c2ccn(CCN(CCO)Cc3ccc4c(c3)OCO4)n2)s1
• InChI: InChI=1S/C25H30N4O6S/c30-13-12-28(16-18-4-5-20-21(15-18)34-17-33-20)10-11-29-9-8-19(26-29)22-6-7-23(36-22)25(31)27-35-24-3-1-2-14-32-24/h4-9,15,24,30H,1-3,10-14,16-17H2,(H,27,31)
• InChIKey: OWJUMLGVUGRPFK-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 107.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?

The IUPAC name of 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide (CID 91532474) is 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide.

What is the SMILES notation for 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?

The canonical SMILES for 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide is O=C(NOC1CCCCO1)c1ccc(-c2ccn(CCN(CCO)Cc3ccc4c(c3)OCO4)n2)s1.

What is the InChIKey of 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?

The InChIKey is OWJUMLGVUGRPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c30-13-12-28(16-18-4-5-20-21(15-18)34-17-33-20)10-11-29-9-8-19(26-29)22-6-7-23(36-22)25(31)27-35-24-3-1-2-14-32-24/h4-9,15,24,30H,1-3,10-14,16-17H2,(H,27,31).

What are the key properties of 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide?

5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-N-(oxan-2-yloxy)thiophene-2-carboxamide is sourced from PubChem (CID 91532474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).