(3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

C15H16F3N3OS — CID 164635217

IUPAC(3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CCN(c2nc3cc(C(F)(F)F)ccc3s2)C1
InChIInChI=1S/C15H16F3N3OS/c1-20(2)13(22)9-5-6-21(8-9)14-19-11-7-10(15(16,17)18)3-4-12(11)23-14/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyLNZICSAXPFKSJO-VIFPVBQESA-N
MW343.37 g/mol
LogP3.23
Rot. Bonds2

About (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 164635217) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID164635217
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name(3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CCN(c2nc3cc(C(F)(F)F)ccc3s2)C1
InChIInChI=1S/C15H16F3N3OS/c1-20(2)13(22)9-5-6-21(8-9)14-19-11-7-10(15(16,17)18)3-4-12(11)23-14/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyLNZICSAXPFKSJO-VIFPVBQESA-N
XLogP3.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (CID 164635217) is (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is CN(C)C(=O)[C@H]1CCN(c2nc3cc(C(F)(F)F)ccc3s2)C1.
What is the InChIKey of (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is LNZICSAXPFKSJO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-20(2)13(22)9-5-6-21(8-9)14-19-11-7-10(15(16,17)18)3-4-12(11)23-14/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 343.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 164635217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).