N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide

C20H18F3N3O3S2 — CID 142028030

IUPACN-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide
SMILESO=C(NO)c1c(SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2ncsc12
InChIInChI=1S/C20H18F3N3O3S2/c21-20(22,23)12-1-3-13(4-2-12)29-14-7-9-26(10-8-14)31-16-6-5-15-18(30-11-24-15)17(16)19(27)25-28/h1-6,11,14,28H,7-10H2,(H,25,27)
InChIKeyOKHRYQQTSQXBFF-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.98
Rot. Bonds5

About N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide

N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide (PubChem CID 142028030) has the molecular formula C20H18F3N3O3S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide
PubChem CID142028030
Molecular FormulaC20H18F3N3O3S2
Molecular Weight469.51 g/mol
Exact Mass469.07
IUPAC NameN-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide
SMILESO=C(NO)c1c(SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2ncsc12
InChIInChI=1S/C20H18F3N3O3S2/c21-20(22,23)12-1-3-13(4-2-12)29-14-7-9-26(10-8-14)31-16-6-5-15-18(30-11-24-15)17(16)19(27)25-28/h1-6,11,14,28H,7-10H2,(H,25,27)
InChIKeyOKHRYQQTSQXBFF-UHFFFAOYSA-N
XLogP4.98
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane
CID 142028058
N-hydroxy-2,3-dimethoxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028119
N-hydroxy-2-(methylamino)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028071
2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid
CID 142028113
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfanyl-N-hydroxy-6-methoxybenzamide
CID 142096195
N-hydroxy-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028164
6-[2,3-dioxo-1-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]-N-hydroxy-2,3-dihydro-1,3-benzoxazole-7-carboxamide
CID 142206842
N-([1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 90606185
3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol
CID 167117230
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
N-hydroxy-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzamide;molecular hydrogen
CID 160946886

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide (CID 142028030) is N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide is O=C(NO)c1c(SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2ncsc12.
What is the InChIKey of N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide?
The InChIKey is OKHRYQQTSQXBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S2/c21-20(22,23)12-1-3-13(4-2-12)29-14-7-9-26(10-8-14)31-16-6-5-15-18(30-11-24-15)17(16)19(27)25-28/h1-6,11,14,28H,7-10H2,(H,25,27).
What are the key properties of N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide?
N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 142028030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).