N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

C24H27FN4O3S — CID 45171020

IUPACN-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCCC(C(=O)NCCc3cccc(F)c3)C2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C24H27FN4O3S/c1-16-21-9-8-20(33(2,31)32)14-22(21)28-24(27-16)29-12-4-6-18(15-29)23(30)26-11-10-17-5-3-7-19(25)13-17/h3,5,7-9,13-14,18H,4,6,10-12,15H2,1-2H3,(H,26,30)
InChIKeyXWAHVKCPUMMABU-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.06
Rot. Bonds6

About N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 45171020) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
PubChem CID45171020
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCCC(C(=O)NCCc3cccc(F)c3)C2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C24H27FN4O3S/c1-16-21-9-8-20(33(2,31)32)14-22(21)28-24(27-16)29-12-4-6-18(15-29)23(30)26-11-10-17-5-3-7-19(25)13-17/h3,5,7-9,13-14,18H,4,6,10-12,15H2,1-2H3,(H,26,30)
InChIKeyXWAHVKCPUMMABU-UHFFFAOYSA-N
XLogP3.06
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
N-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42438176
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808633
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45198595
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808634
N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42169453
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42368186
(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
CID 42211653

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (CID 45171020) is N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is Cc1nc(N2CCCC(C(=O)NCCc3cccc(F)c3)C2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is XWAHVKCPUMMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-16-21-9-8-20(33(2,31)32)14-22(21)28-24(27-16)29-12-4-6-18(15-29)23(30)26-11-10-17-5-3-7-19(25)13-17/h3,5,7-9,13-14,18H,4,6,10-12,15H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 45171020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).