N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide

C20H22N4O2S — CID 137119963

IUPACN-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESNc1ccc(CCNC(=O)CCSCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c21-15-7-5-14(6-8-15)9-11-22-19(25)10-12-27-13-18-23-17-4-2-1-3-16(17)20(26)24-18/h1-8H,9-13,21H2,(H,22,25)(H,23,24,26)
InChIKeyOTXKEGKWWGDJIX-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.49
Rot. Bonds8

About N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide

N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (PubChem CID 137119963) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
PubChem CID137119963
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
SMILESNc1ccc(CCNC(=O)CCSCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c21-15-7-5-14(6-8-15)9-11-22-19(25)10-12-27-13-18-23-17-4-2-1-3-16(17)20(26)24-18/h1-8H,9-13,21H2,(H,22,25)(H,23,24,26)
InChIKeyOTXKEGKWWGDJIX-UHFFFAOYSA-N
XLogP2.49
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137052603
N-(4-aminobutyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137159355
3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 135636453
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
CID 137163124
N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137122486
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831616
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-(1H-pyrazol-4-yl)propanamide
CID 137210262
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide (CID 137119963) is N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is Nc1ccc(CCNC(=O)CCSCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
The InChIKey is OTXKEGKWWGDJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-15-7-5-14(6-8-15)9-11-22-19(25)10-12-27-13-18-23-17-4-2-1-3-16(17)20(26)24-18/h1-8H,9-13,21H2,(H,22,25)(H,23,24,26).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide?
N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide has a molecular weight of 382.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 137119963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).