N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide

C19H14Cl2F2N6OS — CID 166489117

IUPACN-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide
SMILESNc1nc2c(-c3c(Cl)cc4c(NCCNC(=O)CCl)ncnc4c3F)ccc(F)c2s1
InChIInChI=1S/C19H14Cl2F2N6OS/c20-6-12(30)25-3-4-26-18-9-5-10(21)13(14(23)15(9)27-7-28-18)8-1-2-11(22)17-16(8)29-19(24)31-17/h1-2,5,7H,3-4,6H2,(H2,24,29)(H,25,30)(H,26,27,28)
InChIKeyDWPNRIFXFBCXSW-UHFFFAOYSA-N
MW483.33 g/mol
LogP4.19
Rot. Bonds6

About N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide

N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide (PubChem CID 166489117) has the molecular formula C19H14Cl2F2N6OS and a molecular weight of 483.33 g/mol. Its IUPAC name is N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide
PubChem CID166489117
Molecular FormulaC19H14Cl2F2N6OS
Molecular Weight483.33 g/mol
Exact Mass482.03
IUPAC NameN-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide
SMILESNc1nc2c(-c3c(Cl)cc4c(NCCNC(=O)CCl)ncnc4c3F)ccc(F)c2s1
InChIInChI=1S/C19H14Cl2F2N6OS/c20-6-12(30)25-3-4-26-18-9-5-10(21)13(14(23)15(9)27-7-28-18)8-1-2-11(22)17-16(8)29-19(24)31-17/h1-2,5,7H,3-4,6H2,(H2,24,29)(H,25,30)(H,26,27,28)
InChIKeyDWPNRIFXFBCXSW-UHFFFAOYSA-N
XLogP4.19
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine
CID 174158216
4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166489183
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-N-(cyanomethyl)azetidine-3-carboxamide
CID 166489218
4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904192
N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide
CID 166489720
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166489144
1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 175864612
tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146522488
3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidine-1-carbonitrile
CID 166489946
4-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161745
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 166823148
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-2-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoroquinazolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 166489118

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide?
The IUPAC name of N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide (CID 166489117) is N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide.
What is the SMILES notation for N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide?
The canonical SMILES for N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide is Nc1nc2c(-c3c(Cl)cc4c(NCCNC(=O)CCl)ncnc4c3F)ccc(F)c2s1.
What is the InChIKey of N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide?
The InChIKey is DWPNRIFXFBCXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F2N6OS/c20-6-12(30)25-3-4-26-18-9-5-10(21)13(14(23)15(9)27-7-28-18)8-1-2-11(22)17-16(8)29-19(24)31-17/h1-2,5,7H,3-4,6H2,(H2,24,29)(H,25,30)(H,26,27,28).
What are the key properties of N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide?
N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide has a molecular weight of 483.33 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide is sourced from PubChem (CID 166489117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).