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

C14H13IN6OS — CID 510300

IUPACN-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
SMILESO=C(Nc1nnc(NCCc2cnc[nH]2)s1)c1ccc(I)cc1
InChIInChI=1S/C14H13IN6OS/c15-10-3-1-9(2-4-10)12(22)19-14-21-20-13(23-14)17-6-5-11-7-16-8-18-11/h1-4,7-8H,5-6H2,(H,16,18)(H,17,20)(H,19,21,22)
InChIKeyOHJLXEJQWHJYMR-UHFFFAOYSA-N
MW440.27 g/mol
LogP2.77
Rot. Bonds6

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

N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide (PubChem CID 510300) has the molecular formula C14H13IN6OS and a molecular weight of 440.27 g/mol. Its IUPAC name is N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
PubChem CID510300
Molecular FormulaC14H13IN6OS
Molecular Weight440.27 g/mol
Exact Mass439.99
IUPAC NameN-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
SMILESO=C(Nc1nnc(NCCc2cnc[nH]2)s1)c1ccc(I)cc1
InChIInChI=1S/C14H13IN6OS/c15-10-3-1-9(2-4-10)12(22)19-14-21-20-13(23-14)17-6-5-11-7-16-8-18-11/h1-4,7-8H,5-6H2,(H,16,18)(H,17,20)(H,19,21,22)
InChIKeyOHJLXEJQWHJYMR-UHFFFAOYSA-N
XLogP2.77
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US11845740, No X
CID 146458550
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
CID 17873053
US11845740, No II
CID 86567033
Histamine, N-benzoyl-
CID 565505
N-[2-[2-(1H-imidazol-5-yl)ethylamino]ethyl]benzamide
CID 14712107
2,6-dichloro-N-[5-[2-(1H-imidazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 509374
N-(5-{[2-(1H-Imidazol-4-yl)ethyl]amino}-1,3,4-thiadiazol-2-yl)-2,4,6-triisopropylbenzamide
CID 509784
N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodo-benzamide
CID 509791
N-[5-[2-(1H-imidazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]benzothiophene-2-carboxamide
CID 510311
(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478810
N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)benzamide
CID 2127052
4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-iodobenzamide
CID 113236144

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
The IUPAC name of N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide (CID 510300) is N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide.
What is the SMILES notation for N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
The canonical SMILES for N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide is O=C(Nc1nnc(NCCc2cnc[nH]2)s1)c1ccc(I)cc1.
What is the InChIKey of N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
The InChIKey is OHJLXEJQWHJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN6OS/c15-10-3-1-9(2-4-10)12(22)19-14-21-20-13(23-14)17-6-5-11-7-16-8-18-11/h1-4,7-8H,5-6H2,(H,16,18)(H,17,20)(H,19,21,22).
What are the key properties of N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide?
N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide has a molecular weight of 440.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide is sourced from PubChem (CID 510300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).