N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C18H20N4O6S2 — CID 167895405

IUPACN-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NC(=O)COc2ccc(C)c3c2C(=O)CC3C)s1
InChIInChI=1S/C18H20N4O6S2/c1-4-13(24)19-17-20-21-18(29-17)30(26,27)22-14(25)8-28-12-6-5-9(2)15-10(3)7-11(23)16(12)15/h5-6,10H,4,7-8H2,1-3H3,(H,22,25)(H,19,20,24)
InChIKeyJLRRHGJXPONHCJ-UHFFFAOYSA-N
MW452.51 g/mol
LogP1.77
Rot. Bonds7

About N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 167895405) has the molecular formula C18H20N4O6S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID167895405
Molecular FormulaC18H20N4O6S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC NameN-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NC(=O)COc2ccc(C)c3c2C(=O)CC3C)s1
InChIInChI=1S/C18H20N4O6S2/c1-4-13(24)19-17-20-21-18(29-17)30(26,27)22-14(25)8-28-12-6-5-9(2)15-10(3)7-11(23)16(12)15/h5-6,10H,4,7-8H2,1-3H3,(H,22,25)(H,19,20,24)
InChIKeyJLRRHGJXPONHCJ-UHFFFAOYSA-N
XLogP1.77
TPSA144.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(2-methylphenyl)sulfonylacetamide
CID 167782230
N-(3,4-dimethoxythiophen-2-yl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
CID 166369441
2-[[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 25485900
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
CID 42927570
2-[(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 42952442
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100735030
3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
CID 47015857
N-[5-(ethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100748256
2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 51606970
N-[5-[(2,6-difluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100558951
ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100663733
N-benzhydryl-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]acetamide
CID 40803983

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 167895405) is N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(S(=O)(=O)NC(=O)COc2ccc(C)c3c2C(=O)CC3C)s1.
What is the InChIKey of N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is JLRRHGJXPONHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S2/c1-4-13(24)19-17-20-21-18(29-17)30(26,27)22-14(25)8-28-12-6-5-9(2)15-10(3)7-11(23)16(12)15/h5-6,10H,4,7-8H2,1-3H3,(H,22,25)(H,19,20,24).
What are the key properties of N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 452.51 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 167895405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).