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

C13H17F3N2OS — CID 122144808

IUPAC4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)CCC(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-18(12(19)6-7-13(14,15)16)8-11-17-9-4-2-3-5-10(9)20-11/h2-8H2,1H3
InChIKeyKIAHMSXHGKUFLX-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.32
Rot. Bonds4

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

4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide (PubChem CID 122144808) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide
PubChem CID122144808
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)CCC(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-18(12(19)6-7-13(14,15)16)8-11-17-9-4-2-3-5-10(9)20-11/h2-8H2,1H3
InChIKeyKIAHMSXHGKUFLX-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-Ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-YL)-N-methylacetamide
CID 71916583
N-Methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-YL)acetamide
CID 71931835
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 71981581
N-Methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide
CID 132327039
1-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethanone
CID 89583855
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 56789817
N-[1-(2,5-Dimethyl-1,3-thiazol-4-YL)ethyl]-4,4,4-trifluoro-N-methylbutanamide
CID 91767431
4,4,4-Trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-YL)butanamide
CID 91776840
N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 95625900
N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 95625901
N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide
CID 100032318
N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluoro-N-methylbutanamide
CID 100032320

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide (CID 122144808) is 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide is CN(Cc1nc2c(s1)CCCC2)C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide?
The InChIKey is KIAHMSXHGKUFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-18(12(19)6-7-13(14,15)16)8-11-17-9-4-2-3-5-10(9)20-11/h2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide?
4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide has a molecular weight of 306.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide is sourced from PubChem (CID 122144808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).