N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C18H25N3O3S — CID 51218552

IUPACN-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCC(C)COCCCNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H25N3O3S/c1-13(2)12-24-11-5-9-19-16(22)8-10-21-17(23)14-6-3-4-7-15(14)20-18(21)25/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyXQCZXAOWHPPIQM-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.63
Rot. Bonds9

About N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 51218552) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID51218552
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCC(C)COCCCNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H25N3O3S/c1-13(2)12-24-11-5-9-19-16(22)8-10-21-17(23)14-6-3-4-7-15(14)20-18(21)25/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyXQCZXAOWHPPIQM-UHFFFAOYSA-N
XLogP2.63
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
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

N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-[4-(4-fluorophenoxy)butyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 42572495
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 119042934
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 124574296
N-(3-ethoxypropyl)-3-(4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)propanamide
CID 46506445
N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 99812106
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 56578504
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
N-[(1R)-1-cyano-2,2-dimethylpropyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 97039092
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24550702

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 51218552) is N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CC(C)COCCCNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is XQCZXAOWHPPIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-13(2)12-24-11-5-9-19-16(22)8-10-21-17(23)14-6-3-4-7-15(14)20-18(21)25/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,22)(H,20,25).
What are the key properties of N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 363.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 51218552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).