N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine

C21H20FN3O2S — CID 25455417

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine
SMILESCOc1ccc(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)c(F)c1
InChIInChI=1S/C21H20FN3O2S/c1-13-18(24-21(27-13)15-9-8-14(26-3)10-16(15)22)11-25(2)12-20-23-17-6-4-5-7-19(17)28-20/h4-10H,11-12H2,1-3H3
InChIKeyIONWMSCFVVQJFP-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.04
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine

N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine (PubChem CID 25455417) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine
PubChem CID25455417
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine
SMILESCOc1ccc(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)c(F)c1
InChIInChI=1S/C21H20FN3O2S/c1-13-18(24-21(27-13)15-9-8-14(26-3)10-16(15)22)11-25(2)12-20-23-17-6-4-5-7-19(17)28-20/h4-10H,11-12H2,1-3H3
InChIKeyIONWMSCFVVQJFP-UHFFFAOYSA-N
XLogP5.04
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine (CID 25455417) is N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine is COc1ccc(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)c(F)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine?
The InChIKey is IONWMSCFVVQJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-13-18(24-21(27-13)15-9-8-14(26-3)10-16(15)22)11-25(2)12-20-23-17-6-4-5-7-19(17)28-20/h4-10H,11-12H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine?
N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine has a molecular weight of 397.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 25455417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).