N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine

C17H20F3N3OS — CID 155800322

IUPACN-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1cccc2sc(NC3CCN(C4CCOCC4)C3)nc12
InChIInChI=1S/C17H20F3N3OS/c18-17(19,20)13-2-1-3-14-15(13)22-16(25-14)21-11-4-7-23(10-11)12-5-8-24-9-6-12/h1-3,11-12H,4-10H2,(H,21,22)
InChIKeyZRKQSYGBWLNIOE-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.98
Rot. Bonds3

About N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 155800322) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID155800322
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC NameN-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1cccc2sc(NC3CCN(C4CCOCC4)C3)nc12
InChIInChI=1S/C17H20F3N3OS/c18-17(19,20)13-2-1-3-14-15(13)22-16(25-14)21-11-4-7-23(10-11)12-5-8-24-9-6-12/h1-3,11-12H,4-10H2,(H,21,22)
InChIKeyZRKQSYGBWLNIOE-UHFFFAOYSA-N
XLogP3.98
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 155800322) is N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine is FC(F)(F)c1cccc2sc(NC3CCN(C4CCOCC4)C3)nc12.
What is the InChIKey of N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is ZRKQSYGBWLNIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c18-17(19,20)13-2-1-3-14-15(13)22-16(25-14)21-11-4-7-23(10-11)12-5-8-24-9-6-12/h1-3,11-12H,4-10H2,(H,21,22).
What are the key properties of N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 371.43 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155800322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).