N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide

C24H27FN4O3S — CID 42169453

IUPACN-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCc1ccc(F)cc1CNC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1
InChIInChI=1S/C24H27FN4O3S/c1-15-4-5-19(25)12-18(15)14-26-23(30)17-8-10-29(11-9-17)24-27-16(2)21-7-6-20(33(3,31)32)13-22(21)28-24/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,30)
InChIKeyFDOWBTGHDPVVLT-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.32
Rot. Bonds5

About N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide

N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide (PubChem CID 42169453) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
PubChem CID42169453
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCc1ccc(F)cc1CNC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1
InChIInChI=1S/C24H27FN4O3S/c1-15-4-5-19(25)12-18(15)14-26-23(30)17-8-10-29(11-9-17)24-27-16(2)21-7-6-20(33(3,31)32)13-22(21)28-24/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,30)
InChIKeyFDOWBTGHDPVVLT-UHFFFAOYSA-N
XLogP3.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42438176
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45171020
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-[(2,4-dimethoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
CID 118754590
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
N-methyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 42322211
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45198595
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808633
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808634

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide (CID 42169453) is N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide is Cc1ccc(F)cc1CNC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1.
What is the InChIKey of N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
The InChIKey is FDOWBTGHDPVVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-15-4-5-19(25)12-18(15)14-26-23(30)17-8-10-29(11-9-17)24-27-16(2)21-7-6-20(33(3,31)32)13-22(21)28-24/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,30).
What are the key properties of N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42169453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).