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

C21H20FN5OS — CID 59250296

IUPACN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-imidazol-1-ylbenzamide
SMILESCC1(c2cc(NC(=O)c3cccc(-n4ccnc4)c3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C21H20FN5OS/c1-21(7-10-29-20(23)26-21)17-12-15(5-6-18(17)22)25-19(28)14-3-2-4-16(11-14)27-9-8-24-13-27/h2-6,8-9,11-13H,7,10H2,1H3,(H2,23,26)(H,25,28)
InChIKeyKRXDURZIOSQXHK-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-imidazol-1-ylbenzamide

N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-imidazol-1-ylbenzamide (PubChem CID 59250296) 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-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-imidazol-1-ylbenzamide
PubChem CID59250296
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-imidazol-1-ylbenzamide
SMILESCC1(c2cc(NC(=O)c3cccc(-n4ccnc4)c3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C21H20FN5OS/c1-21(7-10-29-20(23)26-21)17-12-15(5-6-18(17)22)25-19(28)14-3-2-4-16(11-14)27-9-8-24-13-27/h2-6,8-9,11-13H,7,10H2,1H3,(H2,23,26)(H,25,28)
InChIKeyKRXDURZIOSQXHK-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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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-imidazol-1-ylbenzamide?
The IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-imidazol-1-ylbenzamide (CID 59250296) is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-imidazol-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-imidazol-1-ylbenzamide?
The canonical SMILES for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-imidazol-1-ylbenzamide is CC1(c2cc(NC(=O)c3cccc(-n4ccnc4)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-imidazol-1-ylbenzamide?
The InChIKey is KRXDURZIOSQXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-21(7-10-29-20(23)26-21)17-12-15(5-6-18(17)22)25-19(28)14-3-2-4-16(11-14)27-9-8-24-13-27/h2-6,8-9,11-13H,7,10H2,1H3,(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-imidazol-1-ylbenzamide?
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-imidazol-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-imidazol-1-ylbenzamide is sourced from PubChem (CID 59250296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).