2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C19H17FN4O3S2 — CID 24792708

IUPAC2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C19H17FN4O3S2/c1-27-13-8-6-12(7-9-13)10-21-16(25)11-28-19-24-23-18(29-19)22-17(26)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyAMDKDQKYYNCXHM-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.35
Rot. Bonds8

About 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24792708) has the molecular formula C19H17FN4O3S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID24792708
Molecular FormulaC19H17FN4O3S2
Molecular Weight432.50 g/mol
Exact Mass432.07
IUPAC Name2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C19H17FN4O3S2/c1-27-13-8-6-12(7-9-13)10-21-16(25)11-28-19-24-23-18(29-19)22-17(26)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyAMDKDQKYYNCXHM-UHFFFAOYSA-N
XLogP3.35
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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Related Compounds

Cyclopropanecarboxylic acid {5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1462693
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 24762116
2-fluoro-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 697520
N-((5-((2-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-methoxybenzamide
CID 3565538
2-(4-fluorophenyl)-N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 7191386
N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 7708595
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 8481799
2,6-difluoro-N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 8483011
4-isopropoxy-N-(5-((2-morpholino-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 12006133
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 18561090
3-fluoro-N-[5-[methyl(p-anisyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921615
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-4-methoxybenzamide
CID 22518170

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 24792708) is 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1.
What is the InChIKey of 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is AMDKDQKYYNCXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S2/c1-27-13-8-6-12(7-9-13)10-21-16(25)11-28-19-24-23-18(29-19)22-17(26)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23,26).
What are the key properties of 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 432.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24792708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).