2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C23H23N7O3S2 — CID 127049685

About 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 127049685) has the molecular formula C23H23N7O3S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 127049685
• Molecular Formula: C23H23N7O3S2
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.13
• IUPAC Name: 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccc(O)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
• InChI: InChI=1S/C23H23N7O3S2/c31-17-9-7-15(8-10-17)12-18(32)25-22-29-27-20(34-22)5-1-2-6-21-28-30-23(35-21)26-19(33)13-16-4-3-11-24-14-16/h3-4,7-11,14,31H,1-2,5-6,12-13H2,(H,25,29,32)(H,26,30,33)
• InChIKey: IVUCHYHVNHPOJJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 142.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 127049685) is 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(O)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1.

What is the InChIKey of 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is IVUCHYHVNHPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S2/c31-17-9-7-15(8-10-17)12-18(32)25-22-29-27-20(34-22)5-1-2-6-21-28-30-23(35-21)26-19(33)13-16-4-3-11-24-14-16/h3-4,7-11,14,31H,1-2,5-6,12-13H2,(H,25,29,32)(H,26,30,33).

What are the key properties of 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 509.62 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 127049685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).