4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one

C21H20FN5O2S — CID 134269393

IUPAC4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
SMILESCc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OCC3CCNC(=O)C3)c12
InChIInChI=1S/C21H20FN5O2S/c1-12-6-15(27-30)9-17-20(12)21(25-11-24-17)26-16-3-2-14(22)8-18(16)29-10-13-4-5-23-19(28)7-13/h2-3,6,8-9,11,13H,4-5,7,10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyBTZLBEQCJYRCEH-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.09
Rot. Bonds6

About 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one

4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one (PubChem CID 134269393) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one.

Molecular Properties

Compound Name4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
PubChem CID134269393
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
SMILESCc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OCC3CCNC(=O)C3)c12
InChIInChI=1S/C21H20FN5O2S/c1-12-6-15(27-30)9-17-20(12)21(25-11-24-17)26-16-3-2-14(22)8-18(16)29-10-13-4-5-23-19(28)7-13/h2-3,6,8-9,11,13H,4-5,7,10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyBTZLBEQCJYRCEH-UHFFFAOYSA-N
XLogP4.09
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one 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

3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one
CID 162060207
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269498
N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269481
N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269316
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
CID 144764594
7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]oxolan-2-one
CID 129117380

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one?
The IUPAC name of 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one (CID 134269393) is 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one.
What is the SMILES notation for 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one?
The canonical SMILES for 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one is Cc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OCC3CCNC(=O)C3)c12.
What is the InChIKey of 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one?
The InChIKey is BTZLBEQCJYRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-12-6-15(27-30)9-17-20(12)21(25-11-24-17)26-16-3-2-14(22)8-18(16)29-10-13-4-5-23-19(28)7-13/h2-3,6,8-9,11,13H,4-5,7,10H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one?
4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one has a molecular weight of 425.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one is sourced from PubChem (CID 134269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).