N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide

C25H24N4O2S — CID 146576652

IUPACN-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cn(C)c(=O)c3snc(C)c23)c1
InChIInChI=1S/C25H24N4O2S/c1-6-21(30)26-17-10-11-20(27-23-14(2)8-7-9-15(23)3)18(12-17)19-13-29(5)25(31)24-22(19)16(4)28-32-24/h6-13,27H,1H2,2-5H3,(H,26,30)
InChIKeyOPYWCQAGQKAHFQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.46
Rot. Bonds5

About N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide

N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide (PubChem CID 146576652) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide
PubChem CID146576652
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cn(C)c(=O)c3snc(C)c23)c1
InChIInChI=1S/C25H24N4O2S/c1-6-21(30)26-17-10-11-20(27-23-14(2)8-7-9-15(23)3)18(12-17)19-13-29(5)25(31)24-22(19)16(4)28-32-24/h6-13,27H,1H2,2-5H3,(H,26,30)
InChIKeyOPYWCQAGQKAHFQ-UHFFFAOYSA-N
XLogP5.46
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
CID 146575699
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
CID 146575502
N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide
CID 146575656
N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146575637
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
CID 159210071
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2,6-dimethylphenyl)methyl]phenyl]prop-2-enamide
CID 149379201
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
CID 146575659
N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
CID 101043726
N-(4-methyl-3-thiophen-3-ylphenyl)prop-2-enamide
CID 166408377

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide (CID 146576652) is N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cn(C)c(=O)c3snc(C)c23)c1.
What is the InChIKey of N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide?
The InChIKey is OPYWCQAGQKAHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-6-21(30)26-17-10-11-20(27-23-14(2)8-7-9-15(23)3)18(12-17)19-13-29(5)25(31)24-22(19)16(4)28-32-24/h6-13,27H,1H2,2-5H3,(H,26,30).
What are the key properties of N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide?
N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide has a molecular weight of 444.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146576652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).