N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide

C20H28N4O3S — CID 42452627

IUPACN-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1
InChIInChI=1S/C20H28N4O3S/c1-4-5-10-21-19(25)15-8-11-24(12-9-15)20-22-14(2)17-7-6-16(28(3,26)27)13-18(17)23-20/h6-7,13,15H,4-5,8-12H2,1-3H3,(H,21,25)
InChIKeyKZPCFLJQFXKNEC-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.47
Rot. Bonds6

About N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide

N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide (PubChem CID 42452627) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
PubChem CID42452627
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1
InChIInChI=1S/C20H28N4O3S/c1-4-5-10-21-19(25)15-8-11-24(12-9-15)20-22-14(2)17-7-6-16(28(3,26)27)13-18(17)23-20/h6-7,13,15H,4-5,8-12H2,1-3H3,(H,21,25)
InChIKeyKZPCFLJQFXKNEC-UHFFFAOYSA-N
XLogP2.47
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42438176
N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42169453
N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45171020
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
[(2S)-2-(2-methoxyethyl)piperidin-1-yl]-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-yl]methanone
CID 26279760
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
N-methyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 42322211
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
CID 42211653
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
CID 42214131

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide (CID 42452627) is N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide is CCCCNC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1.
What is the InChIKey of N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
The InChIKey is KZPCFLJQFXKNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-5-10-21-19(25)15-8-11-24(12-9-15)20-22-14(2)17-7-6-16(28(3,26)27)13-18(17)23-20/h6-7,13,15H,4-5,8-12H2,1-3H3,(H,21,25).
What are the key properties of N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide?
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42452627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).