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

C16H18FN5O2S — CID 153319513

IUPACN-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H18FN5O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24/h6-7,10-11,21H,3-5,8-9H2,2H3/t11-/m1/s1
InChIKeyMPOSTIXBZRCKDE-LLVKDONJSA-N
MW363.42 g/mol
LogP2.09
Rot. Bonds4

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

N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 153319513) has the molecular formula C16H18FN5O2S and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
PubChem CID153319513
Molecular FormulaC16H18FN5O2S
Molecular Weight363.42 g/mol
Exact Mass363.12
IUPAC NameN-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H18FN5O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24/h6-7,10-11,21H,3-5,8-9H2,2H3/t11-/m1/s1
InChIKeyMPOSTIXBZRCKDE-LLVKDONJSA-N
XLogP2.09
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
N4-Phenethylquinazoline-4,6-diamine
CID 509536
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
N4-(2-cyclohexylethyl)quinazoline-4,6-diamine
CID 509537
N4-[2-(4-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 509549
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
4-[(3-Methylphenyl)amino]-6-(methylamino)quinazoline
CID 10106867
2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129212
N-[4-(4-Phenylamino-quinazolin-2-ylamino)-cyclohexylmethyl]-methanesulfonamide
CID 44271549
N-{4-[(4-Dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-methanesulfonamide
CID 44401460
Butane-1-sulfonic acid {4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 44401508
2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 45379922

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide (CID 153319513) is N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide is [C-]#[N+]c1cc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is MPOSTIXBZRCKDE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18FN5O2S/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24/h6-7,10-11,21H,3-5,8-9H2,2H3/t11-/m1/s1.
What are the key properties of N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 363.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 153319513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).