2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide

C17H19FN6O2S — CID 153319518

IUPAC2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILES[C-]#[N+]c1cc2c(N3CCCC(CN4CCNS4(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H19FN6O2S/c1-19-16-7-13-15(8-14(16)18)20-11-21-17(13)23-5-2-3-12(9-23)10-24-6-4-22-27(24,25)26/h7-8,11-12,22H,2-6,9-10H2
InChIKeyHOXIMQDGCNRVLB-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.69
Rot. Bonds3

About 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide

2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 153319518) has the molecular formula C17H19FN6O2S and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID153319518
Molecular FormulaC17H19FN6O2S
Molecular Weight390.44 g/mol
Exact Mass390.13
IUPAC Name2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILES[C-]#[N+]c1cc2c(N3CCCC(CN4CCNS4(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H19FN6O2S/c1-19-16-7-13-15(8-14(16)18)20-11-21-17(13)23-5-2-3-12(9-23)10-24-6-4-22-27(24,25)26/h7-8,11-12,22H,2-6,9-10H2
InChIKeyHOXIMQDGCNRVLB-UHFFFAOYSA-N
XLogP1.69
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.69
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

N4-Phenethylquinazoline-4,6-diamine
CID 509536
N4-(2-cyclohexylethyl)quinazoline-4,6-diamine
CID 509537
N4-[2-(4-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 509549
6-(3-Fluoro-5-(2-(pyrrolidin-1-yl)ethylamino)phenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 72703724
1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 121255054
4-(4-Cyclopentylpiperazin-1-yl)quinazoline
CID 40011786
1-[3-(Pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
CID 127040741
2-N-(4-fluorophenyl)-4-N-(2-pyrrolidin-1-ylethyl)quinazoline-2,4-diamine
CID 137651712
N4-(2-pyrrolidin-1-ylethyl)quinazoline-4,6-diamine
CID 509541
n-[(1-Benzylpyrrolidin-3-yl)methyl]quinazolin-4-amine
CID 237586
N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-phenyl]pyrrolidine-1-sulfonamide
CID 72703726
N-[3-(4-piperazin-1-ylquinazolin-2-yl)phenyl]methanesulfonamide
CID 3233135

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 153319518) is 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide is [C-]#[N+]c1cc2c(N3CCCC(CN4CCNS4(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is HOXIMQDGCNRVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2S/c1-19-16-7-13-15(8-14(16)18)20-11-21-17(13)23-5-2-3-12(9-23)10-24-6-4-22-27(24,25)26/h7-8,11-12,22H,2-6,9-10H2.
What are the key properties of 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 390.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 153319518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).