N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide

C15H15IN6OS — CID 509791

IUPACN-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
SMILESO=C(Nc1nnc(NCCCn2ccnc2)s1)c1ccc(I)cc1
InChIInChI=1S/C15H15IN6OS/c16-12-4-2-11(3-5-12)13(23)19-15-21-20-14(24-15)18-6-1-8-22-9-7-17-10-22/h2-5,7,9-10H,1,6,8H2,(H,18,20)(H,19,21,23)
InChIKeyZSOYRMXHTVYDLN-UHFFFAOYSA-N
MW454.30 g/mol
LogP3.09
Rot. Bonds7

About N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide

N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide (PubChem CID 509791) has the molecular formula C15H15IN6OS and a molecular weight of 454.30 g/mol. Its IUPAC name is N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
PubChem CID509791
Molecular FormulaC15H15IN6OS
Molecular Weight454.30 g/mol
Exact Mass454.01
IUPAC NameN-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
SMILESO=C(Nc1nnc(NCCCn2ccnc2)s1)c1ccc(I)cc1
InChIInChI=1S/C15H15IN6OS/c16-12-4-2-11(3-5-12)13(23)19-15-21-20-14(24-15)18-6-1-8-22-9-7-17-10-22/h2-5,7,9-10H,1,6,8H2,(H,18,20)(H,19,21,23)
InChIKeyZSOYRMXHTVYDLN-UHFFFAOYSA-N
XLogP3.09
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
The IUPAC name of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide (CID 509791) is N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide.
What is the SMILES notation for N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
The canonical SMILES for N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide is O=C(Nc1nnc(NCCCn2ccnc2)s1)c1ccc(I)cc1.
What is the InChIKey of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
The InChIKey is ZSOYRMXHTVYDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN6OS/c16-12-4-2-11(3-5-12)13(23)19-15-21-20-14(24-15)18-6-1-8-22-9-7-17-10-22/h2-5,7,9-10H,1,6,8H2,(H,18,20)(H,19,21,23).
What are the key properties of N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide has a molecular weight of 454.30 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide is sourced from PubChem (CID 509791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).