N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride

C20H23ClN4O2S — CID 137163124

IUPACN-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
SMILESCl.NC(CNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C20H22N4O2S.ClH/c21-16(14-6-2-1-3-7-14)12-22-19(25)10-11-27-13-18-23-17-9-5-4-8-15(17)20(26)24-18;/h1-9,16H,10-13,21H2,(H,22,25)(H,23,24,26);1H
InChIKeyPTRYEBLBZMGDRF-UHFFFAOYSA-N
MW418.95 g/mol
LogP2.78
Rot. Bonds8

About N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride

N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride (PubChem CID 137163124) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
PubChem CID137163124
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
SMILESCl.NC(CNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C20H22N4O2S.ClH/c21-16(14-6-2-1-3-7-14)12-22-19(25)10-11-27-13-18-23-17-9-5-4-8-15(17)20(26)24-18;/h1-9,16H,10-13,21H2,(H,22,25)(H,23,24,26);1H
InChIKeyPTRYEBLBZMGDRF-UHFFFAOYSA-N
XLogP2.78
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride 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
N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137119963
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137122486
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135794841
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
2-[methyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]propanoic acid
CID 137012971
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
CID 137012964

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride (CID 137163124) is N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride is Cl.NC(CNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride?
The InChIKey is PTRYEBLBZMGDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.ClH/c21-16(14-6-2-1-3-7-14)12-22-19(25)10-11-27-13-18-23-17-9-5-4-8-15(17)20(26)24-18;/h1-9,16H,10-13,21H2,(H,22,25)(H,23,24,26);1H.
What are the key properties of N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride?
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride is sourced from PubChem (CID 137163124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).