N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide

C17H19F4N3O4S — CID 171354020

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
SMILESO=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H19F4N3O4S/c18-10-6-7-11-12(9-10)29-15(23-11)24-13(25)5-3-1-2-4-8-22-14(26)16(27,28)17(19,20)21/h6-7,9,27-28H,1-5,8H2,(H,22,26)(H,23,24,25)
InChIKeyIINAHAZMKOTGFT-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.68
Rot. Bonds9

About N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide (PubChem CID 171354020) has the molecular formula C17H19F4N3O4S and a molecular weight of 437.42 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
PubChem CID171354020
Molecular FormulaC17H19F4N3O4S
Molecular Weight437.42 g/mol
Exact Mass437.10
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
SMILESO=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H19F4N3O4S/c18-10-6-7-11-12(9-10)29-15(23-11)24-13(25)5-3-1-2-4-8-22-14(26)16(27,28)17(19,20)21/h6-7,9,27-28H,1-5,8H2,(H,22,26)(H,23,24,25)
InChIKeyIINAHAZMKOTGFT-UHFFFAOYSA-N
XLogP2.68
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 126420574
6-acetamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 78799553
4-(1H-benzimidazol-2-ylsulfanyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 2102486
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
2-[1-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 17349282
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 24509129
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide (CID 171354020) is N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide is O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The InChIKey is IINAHAZMKOTGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O4S/c18-10-6-7-11-12(9-10)29-15(23-11)24-13(25)5-3-1-2-4-8-22-14(26)16(27,28)17(19,20)21/h6-7,9,27-28H,1-5,8H2,(H,22,26)(H,23,24,25).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide has a molecular weight of 437.42 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide is sourced from PubChem (CID 171354020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).