N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine

C21H18F3N3OS — CID 42116018

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H18F3N3OS/c1-13-17(11-27(2)12-19-25-16-5-3-4-6-18(16)29-19)26-20(28-13)14-7-9-15(10-8-14)21(22,23)24/h3-10H,11-12H2,1-2H3
InChIKeyITLCAZHLNHTLBJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.91
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine (PubChem CID 42116018) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine
PubChem CID42116018
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H18F3N3OS/c1-13-17(11-27(2)12-19-25-16-5-3-4-6-18(16)29-19)26-20(28-13)14-7-9-15(10-8-14)21(22,23)24/h3-10H,11-12H2,1-2H3
InChIKeyITLCAZHLNHTLBJ-UHFFFAOYSA-N
XLogP5.91
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine (CID 42116018) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
The InChIKey is ITLCAZHLNHTLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-13-17(11-27(2)12-19-25-16-5-3-4-6-18(16)29-19)26-20(28-13)14-7-9-15(10-8-14)21(22,23)24/h3-10H,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine has a molecular weight of 417.46 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanamine is sourced from PubChem (CID 42116018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).