2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C16H14FN5O3S2 — CID 4142888

IUPAC2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(F)cc3)s2)no1
InChIInChI=1S/C16H14FN5O3S2/c1-9-6-12(22-25-9)18-14(24)8-26-16-21-20-15(27-16)19-13(23)7-10-2-4-11(17)5-3-10/h2-6H,7-8H2,1H3,(H,18,22,24)(H,19,20,23)
InChIKeyBFPMJCLNVSXFCK-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.89
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4142888) has the molecular formula C16H14FN5O3S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4142888
Molecular FormulaC16H14FN5O3S2
Molecular Weight407.45 g/mol
Exact Mass407.05
IUPAC Name2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(F)cc3)s2)no1
InChIInChI=1S/C16H14FN5O3S2/c1-9-6-12(22-25-9)18-14(24)8-26-16-21-20-15(27-16)19-13(23)7-10-2-4-11(17)5-3-10/h2-6H,7-8H2,1H3,(H,18,22,24)(H,19,20,23)
InChIKeyBFPMJCLNVSXFCK-UHFFFAOYSA-N
XLogP2.89
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2089362
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2585593
N-(5-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-(m-tolyl)pyrrolidine-3-carboxamide
CID 15944791
N-(5-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-(o-tolyl)pyrrolidine-3-carboxamide
CID 15944803
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 974449
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2077599
N-(5-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide
CID 15944899
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2588549
2-((5-(3-(4-fluorophenyl)ureido)-1,3,4-thiadiazol-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 41783158
2-fluoro-N-(6-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)pyridazin-3-yl)benzamide
CID 41783855
3-fluoro-N-(6-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)pyridazin-3-yl)benzamide
CID 42138420
4-fluoro-N-(6-((4-((5-methylisoxazol-3-yl)amino)-4-oxobutyl)thio)pyridazin-3-yl)benzamide
CID 42173997

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 4142888) is 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is Cc1cc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(F)cc3)s2)no1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BFPMJCLNVSXFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3S2/c1-9-6-12(22-25-9)18-14(24)8-26-16-21-20-15(27-16)19-13(23)7-10-2-4-11(17)5-3-10/h2-6H,7-8H2,1H3,(H,18,22,24)(H,19,20,23).
What are the key properties of 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4142888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).