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

C19H14F2N4O2S2 — CID 43814548

IUPACN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc(F)cc1F
InChIInChI=1S/C19H14F2N4O2S2/c20-12-5-6-13(14(21)9-12)17(27)22-18-23-24-19(29-18)28-10-16(26)25-8-7-11-3-1-2-4-15(11)25/h1-6,9H,7-8,10H2,(H,22,23,27)
InChIKeyDKZDCHALPOHRSO-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.75
Rot. Bonds5

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

N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (PubChem CID 43814548) has the molecular formula C19H14F2N4O2S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
PubChem CID43814548
Molecular FormulaC19H14F2N4O2S2
Molecular Weight432.48 g/mol
Exact Mass432.05
IUPAC NameN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc(F)cc1F
InChIInChI=1S/C19H14F2N4O2S2/c20-12-5-6-13(14(21)9-12)17(27)22-18-23-24-19(29-18)28-10-16(26)25-8-7-11-3-1-2-4-15(11)25/h1-6,9H,7-8,10H2,(H,22,23,27)
InChIKeyDKZDCHALPOHRSO-UHFFFAOYSA-N
XLogP3.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.75
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
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 5051757
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 4625526
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,4-difluorobenzamide
CID 29406171
2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 171700169
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
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-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439
2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 4309719
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812

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]-2,4-difluorobenzamide?
The IUPAC name of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (CID 43814548) is N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The InChIKey is DKZDCHALPOHRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S2/c20-12-5-6-13(14(21)9-12)17(27)22-18-23-24-19(29-18)28-10-16(26)25-8-7-11-3-1-2-4-15(11)25/h1-6,9H,7-8,10H2,(H,22,23,27).
What are the key properties of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide has a molecular weight of 432.48 g/mol, XLogP of 3.75, 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]-2,4-difluorobenzamide is sourced from PubChem (CID 43814548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).