N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C16H18F3N3O2S — CID 119044853

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CCC(C(F)(F)F)C3(C)C)sc2c1
InChIInChI=1S/C16H18F3N3O2S/c1-15(2)12(16(17,18)19)6-7-22(15)14(23)21-13-20-10-5-4-9(24-3)8-11(10)25-13/h4-5,8,12H,6-7H2,1-3H3,(H,20,21,23)
InChIKeyUNFNDWIZKZUHFK-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.50
Rot. Bonds2

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 119044853) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID119044853
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CCC(C(F)(F)F)C3(C)C)sc2c1
InChIInChI=1S/C16H18F3N3O2S/c1-15(2)12(16(17,18)19)6-7-22(15)14(23)21-13-20-10-5-4-9(24-3)8-11(10)25-13/h4-5,8,12H,6-7H2,1-3H3,(H,20,21,23)
InChIKeyUNFNDWIZKZUHFK-UHFFFAOYSA-N
XLogP4.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylmorpholine-4-carboxamide
CID 126781000
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
2,2-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044444
N-(1,3-benzothiazol-2-yl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 119047498
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 124855773
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 17488727
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpiperidine-2-carboxamide
CID 104596064
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 30706906

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 119044853) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide is COc1ccc2nc(NC(=O)N3CCC(C(F)(F)F)C3(C)C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is UNFNDWIZKZUHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-15(2)12(16(17,18)19)6-7-22(15)14(23)21-13-20-10-5-4-9(24-3)8-11(10)25-13/h4-5,8,12H,6-7H2,1-3H3,(H,20,21,23).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 373.40 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 119044853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).