N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C17H14ClFN4OS — CID 44596001

IUPACN-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C=CSC(N)=N1
InChIInChI=1S/C17H14ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-9H,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
InChIKeyPRRHDZGJWFVLLQ-KRWDZBQOSA-N
MW376.84 g/mol
LogP3.92
Rot. Bonds3

About N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 44596001) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID44596001
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C=CSC(N)=N1
InChIInChI=1S/C17H14ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-9H,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
InChIKeyPRRHDZGJWFVLLQ-KRWDZBQOSA-N
XLogP3.92
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

Verubecestat
CID 51352361
Atabecestat
CID 68254185
Example 1 (WO2011029803)
CID 50938551
example 92 (WO2012095521)
CID 50913216
N-{3-[(2r)-6-Amino-2,4-Dimethyl-3-Oxo-2,3,4,5-Tetrahydropyrazin-2-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 53481984
example 2 [WO2013004676]
CID 71202307
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 25115954
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 49819085
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 51039270
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53241150
CID 54577822
CID 54577822
5-Chloro-pyridine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 66562362

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 44596001) is N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C=CSC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is PRRHDZGJWFVLLQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-9H,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 376.84 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 44596001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).