N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide

C17H17N4OS+ — CID 24789689

IUPACN-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1
InChIInChI=1S/C17H16N4OS/c1-12(22)18-15-10-8-13(9-11-15)16-21(2)20-17(23-16)19-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)/p+1
InChIKeySWRSIMVSPIVWTC-UHFFFAOYSA-O
MW325.42 g/mol
LogP3.34
Rot. Bonds4

About N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide

N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide (PubChem CID 24789689) has the molecular formula C17H17N4OS+ and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide
PubChem CID24789689
Molecular FormulaC17H17N4OS+
Molecular Weight325.42 g/mol
Exact Mass325.11
IUPAC NameN-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1
InChIInChI=1S/C17H16N4OS/c1-12(22)18-15-10-8-13(9-11-15)16-21(2)20-17(23-16)19-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)/p+1
InChIKeySWRSIMVSPIVWTC-UHFFFAOYSA-O
XLogP3.34
TPSA57.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide (CID 24789689) is N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.
What is the InChIKey of N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide?
The InChIKey is SWRSIMVSPIVWTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4OS/c1-12(22)18-15-10-8-13(9-11-15)16-21(2)20-17(23-16)19-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)/p+1.
What are the key properties of N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide?
N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide has a molecular weight of 325.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 24789689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).