N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide

C21H23N3O2S — CID 3221517

IUPACN-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C21H23N3O2S/c1-2-3-13-22-20(25)15-27-21-17-11-7-8-12-18(17)23-19(24-21)14-26-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)
InChIKeyXNICEKAWGIMRDH-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.22
Rot. Bonds9

About N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide

N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 3221517) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID3221517
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C21H23N3O2S/c1-2-3-13-22-20(25)15-27-21-17-11-7-8-12-18(17)23-19(24-21)14-26-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)
InChIKeyXNICEKAWGIMRDH-UHFFFAOYSA-N
XLogP4.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide (CID 3221517) is N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12.
What is the InChIKey of N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is XNICEKAWGIMRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-3-13-22-20(25)15-27-21-17-11-7-8-12-18(17)23-19(24-21)14-26-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25).
What are the key properties of N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 381.50 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 3221517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).