4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide

C12H15F3N2OS — CID 91776840

IUPAC4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide
SMILESCc1nc2c(s1)CCCC2NC(=O)CCC(F)(F)F
InChIInChI=1S/C12H15F3N2OS/c1-7-16-11-8(3-2-4-9(11)19-7)17-10(18)5-6-12(13,14)15/h8H,2-6H2,1H3,(H,17,18)
InChIKeyOVMPJBVUMXFGMZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.29
Rot. Bonds3

About 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide

4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide (PubChem CID 91776840) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide
PubChem CID91776840
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide
SMILESCc1nc2c(s1)CCCC2NC(=O)CCC(F)(F)F
InChIInChI=1S/C12H15F3N2OS/c1-7-16-11-8(3-2-4-9(11)19-7)17-10(18)5-6-12(13,14)15/h8H,2-6H2,1H3,(H,17,18)
InChIKeyOVMPJBVUMXFGMZ-UHFFFAOYSA-N
XLogP3.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide (CID 91776840) is 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide is Cc1nc2c(s1)CCCC2NC(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide?
The InChIKey is OVMPJBVUMXFGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-7-16-11-8(3-2-4-9(11)19-7)17-10(18)5-6-12(13,14)15/h8H,2-6H2,1H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide?
4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide has a molecular weight of 292.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)butanamide is sourced from PubChem (CID 91776840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).