N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C26H34N4O2S — CID 43045033

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCc1ccc(C(CNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)N(C)C)cc1
InChIInChI=1S/C26H34N4O2S/c1-4-19-13-15-20(16-14-19)23(29(2)3)18-27-24(31)12-6-5-9-17-30-25(32)21-10-7-8-11-22(21)28-26(30)33/h7-8,10-11,13-16,23H,4-6,9,12,17-18H2,1-3H3,(H,27,31)(H,28,33)
InChIKeyOQVOFBRMBOPGHA-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.60
Rot. Bonds11

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 43045033) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID43045033
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCc1ccc(C(CNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)N(C)C)cc1
InChIInChI=1S/C26H34N4O2S/c1-4-19-13-15-20(16-14-19)23(29(2)3)18-27-24(31)12-6-5-9-17-30-25(32)21-10-7-8-11-22(21)28-26(30)33/h7-8,10-11,13-16,23H,4-6,9,12,17-18H2,1-3H3,(H,27,31)(H,28,33)
InChIKeyOQVOFBRMBOPGHA-UHFFFAOYSA-N
XLogP4.60
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.60
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-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46524910
N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24552127
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 43045033) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CCc1ccc(C(CNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is OQVOFBRMBOPGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-4-19-13-15-20(16-14-19)23(29(2)3)18-27-24(31)12-6-5-9-17-30-25(32)21-10-7-8-11-22(21)28-26(30)33/h7-8,10-11,13-16,23H,4-6,9,12,17-18H2,1-3H3,(H,27,31)(H,28,33).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 466.65 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 43045033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).