N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide

C19H16F2N4O4S2 — CID 40833039

IUPACN-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)c1
InChIInChI=1S/C19H16F2N4O4S2/c1-28-10-6-7-14(29-2)13(8-10)22-15(26)9-30-19-25-24-18(31-19)23-17(27)16-11(20)4-3-5-12(16)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyQGXXGRDRMDGDJP-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.82
Rot. Bonds8

About N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide

N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 40833039) has the molecular formula C19H16F2N4O4S2 and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
PubChem CID40833039
Molecular FormulaC19H16F2N4O4S2
Molecular Weight466.49 g/mol
Exact Mass466.06
IUPAC NameN-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)c1
InChIInChI=1S/C19H16F2N4O4S2/c1-28-10-6-7-14(29-2)13(8-10)22-15(26)9-30-19-25-24-18(31-19)23-17(27)16-11(20)4-3-5-12(16)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyQGXXGRDRMDGDJP-UHFFFAOYSA-N
XLogP3.82
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.82
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

2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 40833094
2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833497
5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956852
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754038
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 121030159
N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30084618
3-chloro-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832549
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286
3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 44956826

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide (CID 40833039) is N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide is COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)c1.
What is the InChIKey of N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is QGXXGRDRMDGDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4S2/c1-28-10-6-7-14(29-2)13(8-10)22-15(26)9-30-19-25-24-18(31-19)23-17(27)16-11(20)4-3-5-12(16)21/h3-8H,9H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 466.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 40833039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).