N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

C19H15F3N4O3S2 — CID 16825507

IUPACN-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C19H15F3N4O3S2/c1-29-12-6-4-5-11(9-12)23-15(27)10-30-18-26-25-17(31-18)24-16(28)13-7-2-3-8-14(13)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyFLRBFDYMCZHBBD-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.55
Rot. Bonds7

About N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 16825507) has the molecular formula C19H15F3N4O3S2 and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID16825507
Molecular FormulaC19H15F3N4O3S2
Molecular Weight468.48 g/mol
Exact Mass468.05
IUPAC NameN-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C19H15F3N4O3S2/c1-29-12-6-4-5-11(9-12)23-15(27)10-30-18-26-25-17(31-18)24-16(28)13-7-2-3-8-14(13)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyFLRBFDYMCZHBBD-UHFFFAOYSA-N
XLogP4.55
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.55
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'}

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Related Compounds

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16518917
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 44956878
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832963
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 44956875
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029270
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4638620
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150288
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448322
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3690413

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 16825507) is N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is COc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)c1.
What is the InChIKey of N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is FLRBFDYMCZHBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3S2/c1-29-12-6-4-5-11(9-12)23-15(27)10-30-18-26-25-17(31-18)24-16(28)13-7-2-3-8-14(13)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 468.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 16825507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).