N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide

C15H18IN3OS — CID 3099838

IUPACN-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
SMILESCCCCCCc1nnc(NC(=O)c2ccccc2I)s1
InChIInChI=1S/C15H18IN3OS/c1-2-3-4-5-10-13-18-19-15(21-13)17-14(20)11-8-6-7-9-12(11)16/h6-9H,2-5,10H2,1H3,(H,17,19,20)
InChIKeyJDPFJJCRWXAFQV-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.52
Rot. Bonds7

About N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide

N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide (PubChem CID 3099838) has the molecular formula C15H18IN3OS and a molecular weight of 415.30 g/mol. Its IUPAC name is N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide.

Molecular Properties

Compound NameN-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
PubChem CID3099838
Molecular FormulaC15H18IN3OS
Molecular Weight415.30 g/mol
Exact Mass415.02
IUPAC NameN-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
SMILESCCCCCCc1nnc(NC(=O)c2ccccc2I)s1
InChIInChI=1S/C15H18IN3OS/c1-2-3-4-5-10-13-18-19-15(21-13)17-14(20)11-8-6-7-9-12(11)16/h6-9H,2-5,10H2,1H3,(H,17,19,20)
InChIKeyJDPFJJCRWXAFQV-UHFFFAOYSA-N
XLogP4.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
CID 40535473
2-(dimethylamino)-N-(5-octyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 60553366
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
N-(5-pentyl-1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide
CID 24667862
N-(5-pentyl-1,3,4-thiadiazol-2-yl)quinoxaline-5-carboxamide
CID 134698300
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dichlorobenzamide
CID 26197202
2-(2-methoxyethoxy)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 60567241
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2-piperidin-1-ylsulfonylbenzamide
CID 31289611
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide
CID 46541850
2-fluoro-N-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 55551720
N-(5-butyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CID 19224251
N-(5-octyl-1,3,4-thiadiazol-2-yl)quinoxaline-2-carboxamide
CID 46589806

Frequently Asked Questions

What is the IUPAC name of N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide?
The IUPAC name of N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide (CID 3099838) is N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide.
What is the SMILES notation for N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide?
The canonical SMILES for N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide is CCCCCCc1nnc(NC(=O)c2ccccc2I)s1.
What is the InChIKey of N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide?
The InChIKey is JDPFJJCRWXAFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3OS/c1-2-3-4-5-10-13-18-19-15(21-13)17-14(20)11-8-6-7-9-12(11)16/h6-9H,2-5,10H2,1H3,(H,17,19,20).
What are the key properties of N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide?
N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide has a molecular weight of 415.30 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide is sourced from PubChem (CID 3099838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).