N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide

C17H22N4O2S — CID 136663685

IUPACN-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
SMILESO=C(CSCCN1CCCC1)NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H22N4O2S/c22-16(12-24-10-9-21-7-3-4-8-21)18-11-15-19-14-6-2-1-5-13(14)17(23)20-15/h1-2,5-6H,3-4,7-12H2,(H,18,22)(H,19,20,23)
InChIKeyYCRYGBBRCZJWFC-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.37
Rot. Bonds7

About N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide

N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide (PubChem CID 136663685) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
PubChem CID136663685
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
SMILESO=C(CSCCN1CCCC1)NCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H22N4O2S/c22-16(12-24-10-9-21-7-3-4-8-21)18-11-15-19-14-6-2-1-5-13(14)17(23)20-15/h1-2,5-6H,3-4,7-12H2,(H,18,22)(H,19,20,23)
InChIKeyYCRYGBBRCZJWFC-UHFFFAOYSA-N
XLogP1.37
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-1-sulfonamide
CID 154764510
2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136967913
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 137168931
(3R)-1-cycloheptyl-6-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
CID 136696816
2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137098586
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 136663690

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The IUPAC name of N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide (CID 136663685) is N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The canonical SMILES for N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide is O=C(CSCCN1CCCC1)NCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The InChIKey is YCRYGBBRCZJWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-16(12-24-10-9-21-7-3-4-8-21)18-11-15-19-14-6-2-1-5-13(14)17(23)20-15/h1-2,5-6H,3-4,7-12H2,(H,18,22)(H,19,20,23).
What are the key properties of N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide has a molecular weight of 346.46 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide is sourced from PubChem (CID 136663685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).