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]thiazinane 1,1-dioxide

C36H41F2N11O4S2 — CID 159881520

IUPAC2-[[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]thiazinane 1,1-dioxide
SMILES[C-]#[N+]c1cc2c(N3CCCC(CN4CCCCS4(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CN4CCNS4(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C19H22FN5O2S.C17H19FN6O2S/c1-21-18-9-15-17(10-16(18)20)22-13-23-19(15)24-6-4-5-14(11-24)12-25-7-2-3-8-28(25,26)27;1-19-16-7-13-15(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/h9-10,13-14H,2-8,11-12H2;7-8,11-12,22H,2-6,9-10H2
InChIKeyNTOVERWEXQLNTL-UHFFFAOYSA-N
MW793.93 g/mol
LogP4.65
Rot. Bonds6

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]thiazinane 1,1-dioxide

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]thiazinane 1,1-dioxide (PubChem CID 159881520) has the molecular formula C36H41F2N11O4S2 and a molecular weight of 793.93 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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 1,1-dioxide
PubChem CID159881520
Molecular FormulaC36H41F2N11O4S2
Molecular Weight793.93 g/mol
Exact Mass793.28
IUPAC Name2-[[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]thiazinane 1,1-dioxide
SMILES[C-]#[N+]c1cc2c(N3CCCC(CN4CCCCS4(=O)=O)C3)ncnc2cc1F.[C-]#[N+]c1cc2c(N3CCCC(CN4CCNS4(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C19H22FN5O2S.C17H19FN6O2S/c1-21-18-9-15-17(10-16(18)20)22-13-23-19(15)24-6-4-5-14(11-24)12-25-7-2-3-8-28(25,26)27;1-19-16-7-13-15(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/h9-10,13-14H,2-8,11-12H2;7-8,11-12,22H,2-6,9-10H2
InChIKeyNTOVERWEXQLNTL-UHFFFAOYSA-N
XLogP4.65
TPSA153.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.93
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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]thiazinane 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine
CID 126782612
2-[1-(6,7-Difluoroquinazolin-4-yl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
CID 128140265
N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]cyclohexanesulfonamide
CID 146331869
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide
CID 153319505
N-[[(3R)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319510
N-[[(3S)-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319513
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide
CID 153319514
N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319515
2-[[1-(7-Fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 153319518
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 153319521
2-[[1-(6,7-Difluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 162117898
N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
CID 166866770

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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 1,1-dioxide (CID 159881520) is 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]thiazinane 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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 1,1-dioxide is [C-]#[N+]c1cc2c(N3CCCC(CN4CCCCS4(=O)=O)C3)ncnc2cc1F.[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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 1,1-dioxide?
The InChIKey is NTOVERWEXQLNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S.C17H19FN6O2S/c1-21-18-9-15-17(10-16(18)20)22-13-23-19(15)24-6-4-5-14(11-24)12-25-7-2-3-8-28(25,26)27;1-19-16-7-13-15(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/h9-10,13-14H,2-8,11-12H2;7-8,11-12,22H,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]thiazinane 1,1-dioxide?
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]thiazinane 1,1-dioxide has a molecular weight of 793.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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;2-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]thiazinane 1,1-dioxide is sourced from PubChem (CID 159881520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).