N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide

C17H20FN5O2S — CID 153319512

IUPACN-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCCC(C)(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H20FN5O2S/c1-17(9-22-26(3,24)25)5-4-6-23(10-17)16-12-7-15(19-2)13(18)8-14(12)20-11-21-16/h7-8,11,22H,4-6,9-10H2,1,3H3
InChIKeyJUXCTSGKKBXTRQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.48
Rot. Bonds4

About N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide

N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 153319512) has the molecular formula C17H20FN5O2S and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide
PubChem CID153319512
Molecular FormulaC17H20FN5O2S
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC NameN-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCCC(C)(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H20FN5O2S/c1-17(9-22-26(3,24)25)5-4-6-23(10-17)16-12-7-15(19-2)13(18)8-14(12)20-11-21-16/h7-8,11,22H,4-6,9-10H2,1,3H3
InChIKeyJUXCTSGKKBXTRQ-UHFFFAOYSA-N
XLogP2.48
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
N4-[2-(4-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 509549
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
N-{4-[(4-Dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-methanesulfonamide
CID 44401460
N-[2,4-difluoro-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
CID 60197208
1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 121255054
4-[[4-(4-Methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130276452
US10450297, Example 214
CID 58333738
N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233006
N-[3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-2-yl]phenyl]methanesulfonamide
CID 3233188
N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233306
N-[3-[4-(dimethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
CID 3233702

Frequently Asked Questions

What is the IUPAC name of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide (CID 153319512) is N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide is [C-]#[N+]c1cc2c(N3CCCC(C)(CNS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is JUXCTSGKKBXTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2S/c1-17(9-22-26(3,24)25)5-4-6-23(10-17)16-12-7-15(19-2)13(18)8-14(12)20-11-21-16/h7-8,11,22H,4-6,9-10H2,1,3H3.
What are the key properties of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide?
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 377.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 153319512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).