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

C20H15F3N4O2S2 — CID 4625526

IUPACN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O2S2/c21-20(22,23)14-6-3-5-13(10-14)17(29)24-18-25-26-19(31-18)30-11-16(28)27-9-8-12-4-1-2-7-15(12)27/h1-7,10H,8-9,11H2,(H,24,25,29)
InChIKeyPFDSFUUQGKTYGU-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.49
Rot. Bonds5

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

N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 4625526) has the molecular formula C20H15F3N4O2S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID4625526
Molecular FormulaC20H15F3N4O2S2
Molecular Weight464.49 g/mol
Exact Mass464.06
IUPAC NameN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O2S2/c21-20(22,23)14-6-3-5-13(10-14)17(29)24-18-25-26-19(31-18)30-11-16(28)27-9-8-12-4-1-2-7-15(12)27/h1-7,10H,8-9,11H2,(H,24,25,29)
InChIKeyPFDSFUUQGKTYGU-UHFFFAOYSA-N
XLogP4.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3688160
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 4141036
4-tert-butyl-N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3263653
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 43814548
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 5051757
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 741744
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44956972
3-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54841691
1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
1-(2,3-dihydroindol-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798201
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 4625526) is N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is PFDSFUUQGKTYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2/c21-20(22,23)14-6-3-5-13(10-14)17(29)24-18-25-26-19(31-18)30-11-16(28)27-9-8-12-4-1-2-7-15(12)27/h1-7,10H,8-9,11H2,(H,24,25,29).
What are the key properties of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4625526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).