N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C23H26N4O3S2 — CID 55646900

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCCCCn3c(=S)[nH]c4ccccc4c3=O)nc2C1
InChIInChI=1S/C23H26N4O3S2/c1-23(2)12-16-19(17(28)13-23)32-21(24-16)26-18(29)10-4-3-7-11-27-20(30)14-8-5-6-9-15(14)25-22(27)31/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,25,31)(H,24,26,29)
InChIKeyWDOMTBIEFJNSNZ-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.87
Rot. Bonds7

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 55646900) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID55646900
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCCCCn3c(=S)[nH]c4ccccc4c3=O)nc2C1
InChIInChI=1S/C23H26N4O3S2/c1-23(2)12-16-19(17(28)13-23)32-21(24-16)26-18(29)10-4-3-7-11-27-20(30)14-8-5-6-9-15(14)25-22(27)31/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,25,31)(H,24,26,29)
InChIKeyWDOMTBIEFJNSNZ-UHFFFAOYSA-N
XLogP4.87
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide with MolForge

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Related Compounds

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
3-(benzimidazol-1-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 60573642
3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 120607950
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
CID 55589451
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 55646900) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CC1(C)CC(=O)c2sc(NC(=O)CCCCCn3c(=S)[nH]c4ccccc4c3=O)nc2C1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is WDOMTBIEFJNSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-23(2)12-16-19(17(28)13-23)32-21(24-16)26-18(29)10-4-3-7-11-27-20(30)14-8-5-6-9-15(14)25-22(27)31/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,25,31)(H,24,26,29).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 470.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 55646900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).