2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide

C13H18F3N3OS — CID 71981581

IUPAC2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)NCC(F)(F)F)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H18F3N3OS/c1-19(6-11(20)17-8-13(14,15)16)7-12-18-9-4-2-3-5-10(9)21-12/h2-8H2,1H3,(H,17,20)
InChIKeyXOVRPEDNYOEXJI-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.13
Rot. Bonds5

About 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71981581) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID71981581
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(=O)NCC(F)(F)F)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H18F3N3OS/c1-19(6-11(20)17-8-13(14,15)16)7-12-18-9-4-2-3-5-10(9)21-12/h2-8H2,1H3,(H,17,20)
InChIKeyXOVRPEDNYOEXJI-UHFFFAOYSA-N
XLogP2.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 71981581) is 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(=O)NCC(F)(F)F)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XOVRPEDNYOEXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-19(6-11(20)17-8-13(14,15)16)7-12-18-9-4-2-3-5-10(9)21-12/h2-8H2,1H3,(H,17,20).
What are the key properties of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 321.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71981581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).