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

C19H18N4O2S3 — CID 654055

IUPACN-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1
InChIInChI=1S/C19H18N4O2S3/c1-12-9-13-5-2-3-7-15(13)23(12)17(25)11-27-19-22-21-18(28-19)20-16(24)10-14-6-4-8-26-14/h2-8,12H,9-11H2,1H3,(H,20,21,24)
InChIKeyPSLMFSOEBNFDQW-UHFFFAOYSA-N
MW430.58 g/mol
LogP3.85
Rot. Bonds6

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

N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 654055) has the molecular formula C19H18N4O2S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID654055
Molecular FormulaC19H18N4O2S3
Molecular Weight430.58 g/mol
Exact Mass430.06
IUPAC NameN-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1
InChIInChI=1S/C19H18N4O2S3/c1-12-9-13-5-2-3-7-15(13)23(12)17(25)11-27-19-22-21-18(28-19)20-16(24)10-14-6-4-8-26-14/h2-8,12H,9-11H2,1H3,(H,20,21,24)
InChIKeyPSLMFSOEBNFDQW-UHFFFAOYSA-N
XLogP3.85
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2583754
N-{5-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-isobutyramide
CID 3220444
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4798418
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2480269
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2585697
N-{5-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-propionamide
CID 3220431
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 895838
N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 2727622
2-(indolin-1-yl)-N-(5-(thiophen-2-yl)-2,3-dihydro-1,3,4-thiadiazol-2-yl)acetamide
CID 2817087
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 4608538
1-(2,3-Dihydroindol-1-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 16249005
N-(5-((2-(indolin-1-yl)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)propionamide
CID 977339

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 654055) is N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is CC1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1.
What is the InChIKey of N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is PSLMFSOEBNFDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S3/c1-12-9-13-5-2-3-7-15(13)23(12)17(25)11-27-19-22-21-18(28-19)20-16(24)10-14-6-4-8-26-14/h2-8,12H,9-11H2,1H3,(H,20,21,24).
What are the key properties of N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 430.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 654055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).