5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine

C18H17F3N4OS — CID 173175951

IUPAC5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3ccc(C(F)(F)F)nc3NCC3CCCO3)ccc2s1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)15-6-4-12(16(25-15)23-9-11-2-1-7-26-11)10-3-5-14-13(8-10)24-17(22)27-14/h3-6,8,11H,1-2,7,9H2,(H2,22,24)(H,23,25)
InChIKeyGOGUHFPNTITIHU-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.55
Rot. Bonds4

About 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine

5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 173175951) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID173175951
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3ccc(C(F)(F)F)nc3NCC3CCCO3)ccc2s1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)15-6-4-12(16(25-15)23-9-11-2-1-7-26-11)10-3-5-14-13(8-10)24-17(22)27-14/h3-6,8,11H,1-2,7,9H2,(H2,22,24)(H,23,25)
InChIKeyGOGUHFPNTITIHU-UHFFFAOYSA-N
XLogP4.55
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine (CID 173175951) is 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine is Nc1nc2cc(-c3ccc(C(F)(F)F)nc3NCC3CCCO3)ccc2s1.
What is the InChIKey of 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is GOGUHFPNTITIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c19-18(20,21)15-6-4-12(16(25-15)23-9-11-2-1-7-26-11)10-3-5-14-13(8-10)24-17(22)27-14/h3-6,8,11H,1-2,7,9H2,(H2,22,24)(H,23,25).
What are the key properties of 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine?
5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine has a molecular weight of 394.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 173175951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).