N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane

C18H17F2IN4OS — CID 170968183

IUPACN-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane
SMILESC/C(=C\N)c1cc2cnc(NC(=O)C3CC3(F)F)cc2c2scnc12.CI
InChIInChI=1S/C17H14F2N4OS.CH3I/c1-8(5-20)10-2-9-6-21-13(23-16(24)12-4-17(12,18)19)3-11(9)15-14(10)22-7-25-15;1-2/h2-3,5-7,12H,4,20H2,1H3,(H,21,23,24);1H3/b8-5+;
InChIKeyRLXKYHBNWZJIIT-HAAWTFQLSA-N
MW502.33 g/mol
LogP4.81
Rot. Bonds3

About N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane

N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane (PubChem CID 170968183) has the molecular formula C18H17F2IN4OS and a molecular weight of 502.33 g/mol. Its IUPAC name is N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane.

Molecular Properties

Compound NameN-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane
PubChem CID170968183
Molecular FormulaC18H17F2IN4OS
Molecular Weight502.33 g/mol
Exact Mass502.01
IUPAC NameN-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane
SMILESC/C(=C\N)c1cc2cnc(NC(=O)C3CC3(F)F)cc2c2scnc12.CI
InChIInChI=1S/C17H14F2N4OS.CH3I/c1-8(5-20)10-2-9-6-21-13(23-16(24)12-4-17(12,18)19)3-11(9)15-14(10)22-7-25-15;1-2/h2-3,5-7,12H,4,20H2,1H3,(H,21,23,24);1H3/b8-5+;
InChIKeyRLXKYHBNWZJIIT-HAAWTFQLSA-N
XLogP4.81
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane 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

(1R)-N-[2-amino-3-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-1,6-naphthyridin-7-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 171555408
N-[5-[(Z)-2-aminoethenyl]-7-(4-methyl-6-propanoyl-3-pyridinyl)-2,6-naphthyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 170967852
N-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-5-methyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 176940135
N-(6-chloropyrimidin-4-yl)-2,2-difluorocyclopropane-1-carboxamide
CID 165133353
(1S)-2,2-difluoro-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71115800
2,2-difluoro-N-[3-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 171555164
(1S)-N-[5-(2-chloropyrimidin-4-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 161228756
(1S)-2,2-difluoro-N-[3-(5-fluoro-4-methyl-3-pyridinyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 167188299
(1R)-N-[6-cyano-7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 171556269
(1R)-N-[2-ethyl-4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 174205511
(1R)-2,2-difluorocyclopropane-1-carbohydrazide
CID 134522612
CID 171556276
CID 171556276

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane?
The IUPAC name of N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane (CID 170968183) is N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane.
What is the SMILES notation for N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane?
The canonical SMILES for N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane is C/C(=C\N)c1cc2cnc(NC(=O)C3CC3(F)F)cc2c2scnc12.CI.
What is the InChIKey of N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane?
The InChIKey is RLXKYHBNWZJIIT-HAAWTFQLSA-N. The full InChI is InChI=1S/C17H14F2N4OS.CH3I/c1-8(5-20)10-2-9-6-21-13(23-16(24)12-4-17(12,18)19)3-11(9)15-14(10)22-7-25-15;1-2/h2-3,5-7,12H,4,20H2,1H3,(H,21,23,24);1H3/b8-5+;.
What are the key properties of N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane?
N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane has a molecular weight of 502.33 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-1-aminoprop-1-en-2-yl]-[1,3]thiazolo[5,4-f]isoquinolin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;iodomethane is sourced from PubChem (CID 170968183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).