N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide

C21H22F3N3O2S — CID 130410496

IUPACN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide
SMILESNCCCCC(NC(=O)c1ccccc1C(F)(F)F)C(O)c1nc2ccccc2s1
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)14-8-2-1-7-13(14)19(29)26-16(10-5-6-12-25)18(28)20-27-15-9-3-4-11-17(15)30-20/h1-4,7-9,11,16,18,28H,5-6,10,12,25H2,(H,26,29)
InChIKeyYTWDCFLPZPHWSK-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.28
Rot. Bonds8

About N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide

N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130410496) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130410496
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC NameN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide
SMILESNCCCCC(NC(=O)c1ccccc1C(F)(F)F)C(O)c1nc2ccccc2s1
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)14-8-2-1-7-13(14)19(29)26-16(10-5-6-12-25)18(28)20-27-15-9-3-4-11-17(15)30-20/h1-4,7-9,11,16,18,28H,5-6,10,12,25H2,(H,26,29)
InChIKeyYTWDCFLPZPHWSK-UHFFFAOYSA-N
XLogP4.28
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679
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CID 62651047
N-(2-amino-1-cyclopropylethyl)-2-(trifluoromethyl)benzamide;hydrochloride
CID 86813170
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
N-(2-amino-1-cyclopentylethyl)-2-(trifluoromethyl)benzamide
CID 106737225
N-(5-amino-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 106152852
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethyl)benzamide
CID 40548744
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 102101330

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide (CID 130410496) is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide is NCCCCC(NC(=O)c1ccccc1C(F)(F)F)C(O)c1nc2ccccc2s1.
What is the InChIKey of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is YTWDCFLPZPHWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c22-21(23,24)14-8-2-1-7-13(14)19(29)26-16(10-5-6-12-25)18(28)20-27-15-9-3-4-11-17(15)30-20/h1-4,7-9,11,16,18,28H,5-6,10,12,25H2,(H,26,29).
What are the key properties of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide?
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 437.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-hydroxyhexan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130410496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).