piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone

C25H24N4OS — CID 26448373

IUPACpiperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone
SMILESO=C(c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1)N1CCCCC1
InChIInChI=1S/C25H24N4OS/c30-25(29-14-4-1-5-15-29)19-12-10-18(11-13-19)17-26-23-20-7-2-3-8-21(20)27-24(28-23)22-9-6-16-31-22/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,26,27,28)
InChIKeyHDFIRTZJBMLFOR-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.60
Rot. Bonds5

About piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone

piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone (PubChem CID 26448373) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone
PubChem CID26448373
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Namepiperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone
SMILESO=C(c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1)N1CCCCC1
InChIInChI=1S/C25H24N4OS/c30-25(29-14-4-1-5-15-29)19-12-10-18(11-13-19)17-26-23-20-7-2-3-8-21(20)27-24(28-23)22-9-6-16-31-22/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,26,27,28)
InChIKeyHDFIRTZJBMLFOR-UHFFFAOYSA-N
XLogP5.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone?
The IUPAC name of piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone (CID 26448373) is piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone.
What is the SMILES notation for piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone?
The canonical SMILES for piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone is O=C(c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone?
The InChIKey is HDFIRTZJBMLFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c30-25(29-14-4-1-5-15-29)19-12-10-18(11-13-19)17-26-23-20-7-2-3-8-21(20)27-24(28-23)22-9-6-16-31-22/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,26,27,28).
What are the key properties of piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone?
piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone has a molecular weight of 428.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenyl]methanone is sourced from PubChem (CID 26448373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).