methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium

C22H24F3N4O4S+ — CID 156795546

IUPACmethoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium
SMILESCOc1cc2nc(C3CCC([N+](=O)OC)CC3)sc2cc1NC(=O)C1=CC=CC(C(F)(F)F)N1
InChIInChI=1S/C22H23F3N4O4S/c1-32-17-10-16-18(34-21(28-16)12-6-8-13(9-7-12)29(31)33-2)11-15(17)27-20(30)14-4-3-5-19(26-14)22(23,24)25/h3-5,10-13,19,26H,6-9H2,1-2H3/p+1
InChIKeyJYPDDAWZTONKET-UHFFFAOYSA-O
MW497.52 g/mol
LogP4.58
Rot. Bonds6

About methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium

methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium (PubChem CID 156795546) has the molecular formula C22H24F3N4O4S+ and a molecular weight of 497.52 g/mol. Its IUPAC name is methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium.

Molecular Properties

Compound Namemethoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium
PubChem CID156795546
Molecular FormulaC22H24F3N4O4S+
Molecular Weight497.52 g/mol
Exact Mass497.15
IUPAC Namemethoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium
SMILESCOc1cc2nc(C3CCC([N+](=O)OC)CC3)sc2cc1NC(=O)C1=CC=CC(C(F)(F)F)N1
InChIInChI=1S/C22H23F3N4O4S/c1-32-17-10-16-18(34-21(28-16)12-6-8-13(9-7-12)29(31)33-2)11-15(17)27-20(30)14-4-3-5-19(26-14)22(23,24)25/h3-5,10-13,19,26H,6-9H2,1-2H3/p+1
InChIKeyJYPDDAWZTONKET-UHFFFAOYSA-O
XLogP4.58
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium?
The IUPAC name of methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium (CID 156795546) is methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium.
What is the SMILES notation for methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium?
The canonical SMILES for methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium is COc1cc2nc(C3CCC([N+](=O)OC)CC3)sc2cc1NC(=O)C1=CC=CC(C(F)(F)F)N1.
What is the InChIKey of methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium?
The InChIKey is JYPDDAWZTONKET-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F3N4O4S/c1-32-17-10-16-18(34-21(28-16)12-6-8-13(9-7-12)29(31)33-2)11-15(17)27-20(30)14-4-3-5-19(26-14)22(23,24)25/h3-5,10-13,19,26H,6-9H2,1-2H3/p+1.
What are the key properties of methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium?
methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium has a molecular weight of 497.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[4-[5-methoxy-6-[[2-(trifluoromethyl)-1,2-dihydropyridine-6-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]-oxoazanium is sourced from PubChem (CID 156795546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).