2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide

C18H22F3N3O2S — CID 86897594

IUPAC2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCNC(=O)CCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H22F3N3O2S/c1-17(2,3)16(26)23-9-8-22-14(25)6-7-15-24-12-10-11(18(19,20)21)4-5-13(12)27-15/h4-5,10H,6-9H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyWFEYFTDDCLWGKK-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.53
Rot. Bonds6

About 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide

2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide (PubChem CID 86897594) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide
PubChem CID86897594
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC Name2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCNC(=O)CCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H22F3N3O2S/c1-17(2,3)16(26)23-9-8-22-14(25)6-7-15-24-12-10-11(18(19,20)21)4-5-13(12)27-15/h4-5,10H,6-9H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyWFEYFTDDCLWGKK-UHFFFAOYSA-N
XLogP3.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 86898439
2-methyl-N-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]propan-2-amine
CID 60835878
N-(5-ethyl-1H-pyrazol-3-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 86899011
N-(3,5-difluoro-4-methoxyphenyl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 86897505
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 43152023
1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
CID 122149110
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine;hydrochloride
CID 155821832
N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 38285048
N-[1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoyl]piperidin-4-yl]ethanesulfonamide
CID 86898480
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
2,2-dimethyl-N-[2-[[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]propanamide
CID 133402575
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 78810551

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide (CID 86897594) is 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide is CC(C)(C)C(=O)NCCNC(=O)CCc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide?
The InChIKey is WFEYFTDDCLWGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-17(2,3)16(26)23-9-8-22-14(25)6-7-15-24-12-10-11(18(19,20)21)4-5-13(12)27-15/h4-5,10H,6-9H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide?
2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide has a molecular weight of 401.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoylamino]ethyl]propanamide is sourced from PubChem (CID 86897594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).