N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide

C21H23N3O2S — CID 35828474

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCc1ccc(CSCCNC(=O)CCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-6-8-17(9-7-16)14-27-13-11-22-20(25)10-12-24-15-23-19-5-3-2-4-18(19)21(24)26/h2-9,15H,10-14H2,1H3,(H,22,25)
InChIKeyCIPVSDJMYADXEP-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.14
Rot. Bonds8

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 35828474) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
PubChem CID35828474
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCc1ccc(CSCCNC(=O)CCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-6-8-17(9-7-16)14-27-13-11-22-20(25)10-12-24-15-23-19-5-3-2-4-18(19)21(24)26/h2-9,15H,10-14H2,1H3,(H,22,25)
InChIKeyCIPVSDJMYADXEP-UHFFFAOYSA-N
XLogP3.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide;hydrochloride
CID 119502460
N-[(3-fluoro-4-methylphenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 34487848
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51202556
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
N-[(4-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1301490
N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 91818526
N-but-3-ynyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 90537872
N-[3-(2-methoxyethoxy)propyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 134041947
N-[4-(4-methylpiperazin-1-yl)butyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 55656687
3-(4-oxoquinazolin-3-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 55729811
3-(4-methylphenyl)-N'-[3-(4-oxoquinazolin-3-yl)propanoyl]-1H-pyrazole-5-carbohydrazide
CID 71891472
N-nonyl-4-(4-oxoquinazolin-3-yl)butanamide
CID 43052254

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 35828474) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide is Cc1ccc(CSCCNC(=O)CCn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The InChIKey is CIPVSDJMYADXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-16-6-8-17(9-7-16)14-27-13-11-22-20(25)10-12-24-15-23-19-5-3-2-4-18(19)21(24)26/h2-9,15H,10-14H2,1H3,(H,22,25).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 35828474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).