N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide

C21H20FN5OS — CID 59250382

IUPACN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide
SMILESCC1(c2cc(NC(=O)c3cccc(-n4cccn4)c3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C21H20FN5OS/c1-21(8-11-29-20(23)26-21)17-13-15(6-7-18(17)22)25-19(28)14-4-2-5-16(12-14)27-10-3-9-24-27/h2-7,9-10,12-13H,8,11H2,1H3,(H2,23,26)(H,25,28)
InChIKeyNKGZJUSPHHIDAX-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.93
Rot. Bonds4

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

N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide (PubChem CID 59250382) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide
PubChem CID59250382
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide
SMILESCC1(c2cc(NC(=O)c3cccc(-n4cccn4)c3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C21H20FN5OS/c1-21(8-11-29-20(23)26-21)17-13-15(6-7-18(17)22)25-19(28)14-4-2-5-16(12-14)27-10-3-9-24-27/h2-7,9-10,12-13H,8,11H2,1H3,(H2,23,26)(H,25,28)
InChIKeyNKGZJUSPHHIDAX-UHFFFAOYSA-N
XLogP3.93
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-methylindole-5-carboxamide
CID 59250901
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 59250391
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 59250302
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-methyl-5-phenylpyrazole-4-carboxamide
CID 59250818
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-methoxythiophene-3-carboxamide
CID 59250337
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 160537999
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 59250592
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 59250319
N-(3-fluorophenyl)-3-pyrazol-1-ylbenzamide
CID 95968194
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 59250335
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 59250447

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]-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide (CID 59250382) is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide is CC1(c2cc(NC(=O)c3cccc(-n4cccn4)c3)ccc2F)CCSC(N)=N1.
What is the InChIKey of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide?
The InChIKey is NKGZJUSPHHIDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-21(8-11-29-20(23)26-21)17-13-15(6-7-18(17)22)25-19(28)14-4-2-5-16(12-14)27-10-3-9-24-27/h2-7,9-10,12-13H,8,11H2,1H3,(H2,23,26)(H,25,28).
What are the key properties of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide?
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide has a molecular weight of 409.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 59250382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).