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

C17H14IN3OS — CID 1097674

IUPAC2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1I
InChIInChI=1S/C17H14IN3OS/c18-14-9-5-4-8-13(14)16(22)19-17-21-20-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21,22)
InChIKeySLBMNZPBYUAWPO-UHFFFAOYSA-N
MW435.29 g/mol
LogP4.18
Rot. Bonds5

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

2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1097674) has the molecular formula C17H14IN3OS and a molecular weight of 435.29 g/mol. Its IUPAC name is 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1097674
Molecular FormulaC17H14IN3OS
Molecular Weight435.29 g/mol
Exact Mass434.99
IUPAC Name2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1I
InChIInChI=1S/C17H14IN3OS/c18-14-9-5-4-8-13(14)16(22)19-17-21-20-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21,22)
InChIKeySLBMNZPBYUAWPO-UHFFFAOYSA-N
XLogP4.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1097674) is 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is SLBMNZPBYUAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3OS/c18-14-9-5-4-8-13(14)16(22)19-17-21-20-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21,22).
What are the key properties of 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 435.29 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1097674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).