N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H32N4O3S — CID 16512335

IUPACN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1)C(C)C
InChIInChI=1S/C25H32N4O3S/c1-5-28(18(2)3)20-13-11-19(12-14-20)26-23(30)17-33-25-27-22-10-7-6-9-21(22)24(31)29(25)15-8-16-32-4/h6-7,9-14,18H,5,8,15-17H2,1-4H3,(H,26,30)
InChIKeyCLXIIHRIAXDZDB-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.40
Rot. Bonds11

About N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16512335) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID16512335
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1)C(C)C
InChIInChI=1S/C25H32N4O3S/c1-5-28(18(2)3)20-13-11-19(12-14-20)26-23(30)17-33-25-27-22-10-7-6-9-21(22)24(31)29(25)15-8-16-32-4/h6-7,9-14,18H,5,8,15-17H2,1-4H3,(H,26,30)
InChIKeyCLXIIHRIAXDZDB-UHFFFAOYSA-N
XLogP4.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
N-[4-(dimethylamino)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713160
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 41378392
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7582874
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16512335) is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCN(c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1)C(C)C.
What is the InChIKey of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CLXIIHRIAXDZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-5-28(18(2)3)20-13-11-19(12-14-20)26-23(30)17-33-25-27-22-10-7-6-9-21(22)24(31)29(25)15-8-16-32-4/h6-7,9-14,18H,5,8,15-17H2,1-4H3,(H,26,30).
What are the key properties of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 468.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16512335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).