2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C17H18N6O3S3 — CID 20949960

IUPAC2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIInChI=1S/C17H18N6O3S3/c1-2-27-17-21-20-16(28-17)19-14(24)9-22-10-15(18-11-22)29(25,26)23-8-7-12-5-3-4-6-13(12)23/h3-6,10-11H,2,7-9H2,1H3,(H,19,20,24)
InChIKeyXEBUXUQULGCVRP-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.24
Rot. Bonds7

About 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 20949960) has the molecular formula C17H18N6O3S3 and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID20949960
Molecular FormulaC17H18N6O3S3
Molecular Weight450.57 g/mol
Exact Mass450.06
IUPAC Name2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIInChI=1S/C17H18N6O3S3/c1-2-27-17-21-20-16(28-17)19-14(24)9-22-10-15(18-11-22)29(25,26)23-8-7-12-5-3-4-6-13(12)23/h3-6,10-11H,2,7-9H2,1H3,(H,19,20,24)
InChIKeyXEBUXUQULGCVRP-UHFFFAOYSA-N
XLogP2.24
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 20949888
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-morpholin-4-ylsulfonylimidazol-1-yl)acetamide
CID 20949840
N-(3-chlorophenyl)-2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]acetamide
CID 20949899
N-(2,4-difluorophenyl)-2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]acetamide
CID 20949910
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953612
(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100589999
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-(2-ethylbenzimidazol-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17473566
methyl 4-[[5-[3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 3662218
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 56920904
(2R)-4-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692888
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17432004

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 20949960) is 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)s1.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is XEBUXUQULGCVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S3/c1-2-27-17-21-20-16(28-17)19-14(24)9-22-10-15(18-11-22)29(25,26)23-8-7-12-5-3-4-6-13(12)23/h3-6,10-11H,2,7-9H2,1H3,(H,19,20,24).
What are the key properties of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 450.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 20949960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).