4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide

C15H12IN5OS — CID 509756

IUPAC4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCc2ccncc2)s1)c1ccc(I)cc1
InChIInChI=1S/C15H12IN5OS/c16-12-3-1-11(2-4-12)13(22)19-15-21-20-14(23-15)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,18,20)(H,19,21,22)
InChIKeyWYXFIUQNKGIJCK-UHFFFAOYSA-N
MW437.27 g/mol
LogP3.40
Rot. Bonds5

About 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509756) has the molecular formula C15H12IN5OS and a molecular weight of 437.27 g/mol. Its IUPAC name is 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509756
Molecular FormulaC15H12IN5OS
Molecular Weight437.27 g/mol
Exact Mass436.98
IUPAC Name4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCc2ccncc2)s1)c1ccc(I)cc1
InChIInChI=1S/C15H12IN5OS/c16-12-3-1-11(2-4-12)13(22)19-15-21-20-14(23-15)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,18,20)(H,19,21,22)
InChIKeyWYXFIUQNKGIJCK-UHFFFAOYSA-N
XLogP3.40
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509756) is 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NCc2ccncc2)s1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WYXFIUQNKGIJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN5OS/c16-12-3-1-11(2-4-12)13(22)19-15-21-20-14(23-15)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,18,20)(H,19,21,22).
What are the key properties of 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 437.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).