N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide

C18H18ClFN4OS — CID 59250537

IUPACN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C3(C)CCSC(N)=N3)c2)cc(Cl)n1
InChIInChI=1S/C18H18ClFN4OS/c1-10-7-11(8-15(19)22-10)16(25)23-12-3-4-14(20)13(9-12)18(2)5-6-26-17(21)24-18/h3-4,7-9H,5-6H2,1-2H3,(H2,21,24)(H,23,25)
InChIKeyJMFMTWZTTDDAOS-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.10
Rot. Bonds3

About N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide

N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide (PubChem CID 59250537) has the molecular formula C18H18ClFN4OS and a molecular weight of 392.89 g/mol. Its IUPAC name is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide
PubChem CID59250537
Molecular FormulaC18H18ClFN4OS
Molecular Weight392.89 g/mol
Exact Mass392.09
IUPAC NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C3(C)CCSC(N)=N3)c2)cc(Cl)n1
InChIInChI=1S/C18H18ClFN4OS/c1-10-7-11(8-15(19)22-10)16(25)23-12-3-4-14(20)13(9-12)18(2)5-6-26-17(21)24-18/h3-4,7-9H,5-6H2,1-2H3,(H2,21,24)(H,23,25)
InChIKeyJMFMTWZTTDDAOS-UHFFFAOYSA-N
XLogP4.10
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Example 1 (WO2011029803)
CID 50938551
example 2 [WO2013004676]
CID 71202307
Pmid21907142CJ
CID 16058767
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 44596001
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 59250998
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71486743
N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866094
N-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866454
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-5-chloropyridine-2-carboxamide
CID 57626946
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-5-chloropyridine-2-carboxamide
CID 57627012
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-chlorophenyl]-5-chloropyridine-2-carboxamide
CID 57627243
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-3,5-dichloropyridine-2-carboxamide
CID 57627447

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide?
The IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide (CID 59250537) is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide?
The canonical SMILES for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(F)c(C3(C)CCSC(N)=N3)c2)cc(Cl)n1.
What is the InChIKey of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide?
The InChIKey is JMFMTWZTTDDAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4OS/c1-10-7-11(8-15(19)22-10)16(25)23-12-3-4-14(20)13(9-12)18(2)5-6-26-17(21)24-18/h3-4,7-9H,5-6H2,1-2H3,(H2,21,24)(H,23,25).
What are the key properties of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide?
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2-chloro-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 59250537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).