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

C23H23N7O2S2 — CID 74982574

IUPAC2-phenyl-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
InChIInChI=1S/C23H23N7O2S2/c31-18(13-16-7-2-1-3-8-16)25-22-29-27-20(33-22)10-4-5-11-21-28-30-23(34-21)26-19(32)14-17-9-6-12-24-15-17/h1-3,6-9,12,15H,4-5,10-11,13-14H2,(H,25,29,31)(H,26,30,32)
InChIKeyZTUCFLCGAGLBCJ-UHFFFAOYSA-N
MW493.62 g/mol
LogP3.71
Rot. Bonds11

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

2-phenyl-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 74982574) has the molecular formula C23H23N7O2S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is 2-phenyl-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 Name2-phenyl-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID74982574
Molecular FormulaC23H23N7O2S2
Molecular Weight493.62 g/mol
Exact Mass493.14
IUPAC Name2-phenyl-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
InChIInChI=1S/C23H23N7O2S2/c31-18(13-16-7-2-1-3-8-16)25-22-29-27-20(33-22)10-4-5-11-21-28-30-23(34-21)26-19(32)14-17-9-6-12-24-15-17/h1-3,6-9,12,15H,4-5,10-11,13-14H2,(H,25,29,31)(H,26,30,32)
InChIKeyZTUCFLCGAGLBCJ-UHFFFAOYSA-N
XLogP3.71
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-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-phenyl-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982574) is 2-phenyl-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-phenyl-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-phenyl-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(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1.
What is the InChIKey of 2-phenyl-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 ZTUCFLCGAGLBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S2/c31-18(13-16-7-2-1-3-8-16)25-22-29-27-20(33-22)10-4-5-11-21-28-30-23(34-21)26-19(32)14-17-9-6-12-24-15-17/h1-3,6-9,12,15H,4-5,10-11,13-14H2,(H,25,29,31)(H,26,30,32).
What are the key properties of 2-phenyl-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-phenyl-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 493.62 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-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 74982574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).