N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide

C21H21F3N2OS — CID 101445305

IUPACN-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide
SMILESCC(=O)N(Cc1ccccc1)C(c1nc2cc(C(F)(F)F)ccc2s1)C(C)C
InChIInChI=1S/C21H21F3N2OS/c1-13(2)19(26(14(3)27)12-15-7-5-4-6-8-15)20-25-17-11-16(21(22,23)24)9-10-18(17)28-20/h4-11,13,19H,12H2,1-3H3
InChIKeyQYLRZFMROZARRG-UHFFFAOYSA-N
MW406.47 g/mol
LogP6.06
Rot. Bonds5

About N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide

N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide (PubChem CID 101445305) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide
PubChem CID101445305
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC NameN-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide
SMILESCC(=O)N(Cc1ccccc1)C(c1nc2cc(C(F)(F)F)ccc2s1)C(C)C
InChIInChI=1S/C21H21F3N2OS/c1-13(2)19(26(14(3)27)12-15-7-5-4-6-8-15)20-25-17-11-16(21(22,23)24)9-10-18(17)28-20/h4-11,13,19H,12H2,1-3H3
InChIKeyQYLRZFMROZARRG-UHFFFAOYSA-N
XLogP6.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide?
The IUPAC name of N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide (CID 101445305) is N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide.
What is the SMILES notation for N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide?
The canonical SMILES for N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide is CC(=O)N(Cc1ccccc1)C(c1nc2cc(C(F)(F)F)ccc2s1)C(C)C.
What is the InChIKey of N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide?
The InChIKey is QYLRZFMROZARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c1-13(2)19(26(14(3)27)12-15-7-5-4-6-8-15)20-25-17-11-16(21(22,23)24)9-10-18(17)28-20/h4-11,13,19H,12H2,1-3H3.
What are the key properties of N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide?
N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide is sourced from PubChem (CID 101445305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).