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

C21H19N7O2S3 — CID 162658100

IUPAC2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIInChI=1S/C21H19N7O2S3/c29-16(12-14-6-2-1-3-7-14)23-20-27-28-21(33-20)31-11-9-18-25-26-19(32-18)24-17(30)13-15-8-4-5-10-22-15/h1-8,10H,9,11-13H2,(H,23,27,29)(H,24,26,30)
InChIKeyXIUFJLWMEKEEGR-UHFFFAOYSA-N
MW497.63 g/mol
LogP3.48
Rot. Bonds10

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

2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 162658100) has the molecular formula C21H19N7O2S3 and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID162658100
Molecular FormulaC21H19N7O2S3
Molecular Weight497.63 g/mol
Exact Mass497.08
IUPAC Name2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIInChI=1S/C21H19N7O2S3/c29-16(12-14-6-2-1-3-7-14)23-20-27-28-21(33-20)31-11-9-18-25-26-19(32-18)24-17(30)13-15-8-4-5-10-22-15/h1-8,10H,9,11-13H2,(H,23,27,29)(H,24,26,30)
InChIKeyXIUFJLWMEKEEGR-UHFFFAOYSA-N
XLogP3.48
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 162658100) is 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccn1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1.
What is the InChIKey of 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XIUFJLWMEKEEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S3/c29-16(12-14-6-2-1-3-7-14)23-20-27-28-21(33-20)31-11-9-18-25-26-19(32-18)24-17(30)13-15-8-4-5-10-22-15/h1-8,10H,9,11-13H2,(H,23,27,29)(H,24,26,30).
What are the key properties of 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 497.63 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 162658100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).