N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C17H17F3N2O3S — CID 55790008

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCCCC1C(F)(F)F
InChIInChI=1S/C17H17F3N2O3S/c18-17(19,20)10-4-2-1-3-9(10)15(23)22-16-21-11-7-12-13(8-14(11)26-16)25-6-5-24-12/h7-10H,1-6H2,(H,21,22,23)
InChIKeyPRTKCMUPYOLKJT-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.37
Rot. Bonds2

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 55790008) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID55790008
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCCCC1C(F)(F)F
InChIInChI=1S/C17H17F3N2O3S/c18-17(19,20)10-4-2-1-3-9(10)15(23)22-16-21-11-7-12-13(8-14(11)26-16)25-6-5-24-12/h7-10H,1-6H2,(H,21,22,23)
InChIKeyPRTKCMUPYOLKJT-UHFFFAOYSA-N
XLogP4.37
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 55790008) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is PRTKCMUPYOLKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c18-17(19,20)10-4-2-1-3-9(10)15(23)22-16-21-11-7-12-13(8-14(11)26-16)25-6-5-24-12/h7-10H,1-6H2,(H,21,22,23).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 55790008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).