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

C21H20N4O2S2 — CID 4141036

IUPACN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)c1
InChIInChI=1S/C21H20N4O2S2/c1-13-9-14(2)11-16(10-13)19(27)22-20-23-24-21(29-20)28-12-18(26)25-8-7-15-5-3-4-6-17(15)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,23,27)
InChIKeyGILPMWFNLZCHJS-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.09
Rot. Bonds5

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

N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide (PubChem CID 4141036) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
PubChem CID4141036
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC NameN-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)c1
InChIInChI=1S/C21H20N4O2S2/c1-13-9-14(2)11-16(10-13)19(27)22-20-23-24-21(29-20)28-12-18(26)25-8-7-15-5-3-4-6-17(15)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,23,27)
InChIKeyGILPMWFNLZCHJS-UHFFFAOYSA-N
XLogP4.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.09
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-(trifluoromethyl)benzamide
CID 4625526
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]thiophene-2-carboxamide
CID 5051757
1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 43814548
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439
1-(2,3-dihydroindol-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798201
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 40832814
N-cyclopropyl-N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 32669188

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]-3,5-dimethylbenzamide?
The IUPAC name of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide (CID 4141036) is N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)c1.
What is the InChIKey of N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?
The InChIKey is GILPMWFNLZCHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13-9-14(2)11-16(10-13)19(27)22-20-23-24-21(29-20)28-12-18(26)25-8-7-15-5-3-4-6-17(15)25/h3-6,9-11H,7-8,12H2,1-2H3,(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]-3,5-dimethylbenzamide?
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide has a molecular weight of 424.55 g/mol, XLogP of 4.09, 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]-3,5-dimethylbenzamide is sourced from PubChem (CID 4141036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).