2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide

C26H26N4OS — CID 42343690

IUPAC2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
SMILESCSc1ccccc1C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C26H26N4OS/c1-32-23-16-8-6-14-21(23)26(31)28-18-24-29-22-15-7-5-13-20(22)25(30-24)27-17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyWXZYOMCGKHZBTP-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.33
Rot. Bonds9

About 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide

2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide (PubChem CID 42343690) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
PubChem CID42343690
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
SMILESCSc1ccccc1C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C26H26N4OS/c1-32-23-16-8-6-14-21(23)26(31)28-18-24-29-22-15-7-5-13-20(22)25(30-24)27-17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyWXZYOMCGKHZBTP-UHFFFAOYSA-N
XLogP5.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide (CID 42343690) is 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide is CSc1ccccc1C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1.
What is the InChIKey of 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
The InChIKey is WXZYOMCGKHZBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-32-23-16-8-6-14-21(23)26(31)28-18-24-29-22-15-7-5-13-20(22)25(30-24)27-17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide has a molecular weight of 442.59 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide is sourced from PubChem (CID 42343690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).