N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide

C23H24F3N4O3S+ — CID 4083973

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C23H23F3N4O3S/c24-23(25,26)16-3-1-4-17(14-16)30-21(32)18-6-5-15(13-19(18)28-22(30)34)20(31)27-7-2-8-29-9-11-33-12-10-29/h1,3-6,13-14H,2,7-12H2,(H,27,31)(H,28,34)/p+1
InChIKeyYLZGBMMKWPYLMH-UHFFFAOYSA-O
MW493.53 g/mol
LogP2.10
Rot. Bonds6

About N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide

N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (PubChem CID 4083973) has the molecular formula C23H24F3N4O3S+ and a molecular weight of 493.53 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
PubChem CID4083973
Molecular FormulaC23H24F3N4O3S+
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1
InChIInChI=1S/C23H23F3N4O3S/c24-23(25,26)16-3-1-4-17(14-16)30-21(32)18-6-5-15(13-19(18)28-22(30)34)20(31)27-7-2-8-29-9-11-33-12-10-29/h1,3-6,13-14H,2,7-12H2,(H,27,31)(H,28,34)/p+1
InChIKeyYLZGBMMKWPYLMH-UHFFFAOYSA-O
XLogP2.10
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 4250968
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083972
3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091461
4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
CID 3441244
N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4080808
3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4088972
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[3-(diethylamino)propyl]benzamide
CID 5078215
N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3380109
N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86873323
N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24502854
N-(2-morpholin-4-ylethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 22109781
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (CID 4083973) is N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
The InChIKey is YLZGBMMKWPYLMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23F3N4O3S/c24-23(25,26)16-3-1-4-17(14-16)30-21(32)18-6-5-15(13-19(18)28-22(30)34)20(31)27-7-2-8-29-9-11-33-12-10-29/h1,3-6,13-14H,2,7-12H2,(H,27,31)(H,28,34)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?
N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4083973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).