N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine

C22H26N4O2S — CID 133296098

IUPACN-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H26N4O2S/c1-29(27,28)16-15-26-13-11-18(12-14-26)23-22-24-20-10-6-5-9-19(20)21(25-22)17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,23,24,25)
InChIKeyLXIMUZCVDYPSGO-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.22
Rot. Bonds6

About N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine

N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine (PubChem CID 133296098) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine.

Molecular Properties

Compound NameN-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine
PubChem CID133296098
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H26N4O2S/c1-29(27,28)16-15-26-13-11-18(12-14-26)23-22-24-20-10-6-5-9-19(20)21(25-22)17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,23,24,25)
InChIKeyLXIMUZCVDYPSGO-UHFFFAOYSA-N
XLogP3.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine?
The IUPAC name of N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine (CID 133296098) is N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine.
What is the SMILES notation for N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine?
The canonical SMILES for N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine is CS(=O)(=O)CCN1CCC(Nc2nc(-c3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine?
The InChIKey is LXIMUZCVDYPSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-29(27,28)16-15-26-13-11-18(12-14-26)23-22-24-20-10-6-5-9-19(20)21(25-22)17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,23,24,25).
What are the key properties of N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine?
N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine has a molecular weight of 410.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-4-phenylquinazolin-2-amine is sourced from PubChem (CID 133296098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).