N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide

C26H21F3N4O2S — CID 162357615

IUPACN-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
SMILESO=C(NC1CCCc2sc(C3CC3)nc21)c1c(Oc2cccc(C(F)(F)F)c2)nnc2ccccc12
InChIInChI=1S/C26H21F3N4O2S/c27-26(28,29)15-5-3-6-16(13-15)35-24-21(17-7-1-2-8-18(17)32-33-24)23(34)30-19-9-4-10-20-22(19)31-25(36-20)14-11-12-14/h1-3,5-8,13-14,19H,4,9-12H2,(H,30,34)
InChIKeyQIXBVTUZRAABOZ-UHFFFAOYSA-N
MW510.54 g/mol
LogP6.58
Rot. Bonds5

About N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide

N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide (PubChem CID 162357615) has the molecular formula C26H21F3N4O2S and a molecular weight of 510.54 g/mol. Its IUPAC name is N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
PubChem CID162357615
Molecular FormulaC26H21F3N4O2S
Molecular Weight510.54 g/mol
Exact Mass510.13
IUPAC NameN-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
SMILESO=C(NC1CCCc2sc(C3CC3)nc21)c1c(Oc2cccc(C(F)(F)F)c2)nnc2ccccc12
InChIInChI=1S/C26H21F3N4O2S/c27-26(28,29)15-5-3-6-16(13-15)35-24-21(17-7-1-2-8-18(17)32-33-24)23(34)30-19-9-4-10-20-22(19)31-25(36-20)14-11-12-14/h1-3,5-8,13-14,19H,4,9-12H2,(H,30,34)
InChIKeyQIXBVTUZRAABOZ-UHFFFAOYSA-N
XLogP6.58
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 168803267
3-[3-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]cinnoline-4-carboxamide
CID 168803266
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357606
methyl 3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxylate
CID 162357650
3-(4-chlorophenoxy)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cinnoline-4-carboxamide
CID 162357806
[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate
CID 2822751
ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
N-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]cinnoline-4-carboxamide
CID 162357565
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
CID 162357785
methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
CID 166278546
N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177051662
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 25477471

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The IUPAC name of N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide (CID 162357615) is N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide is O=C(NC1CCCc2sc(C3CC3)nc21)c1c(Oc2cccc(C(F)(F)F)c2)nnc2ccccc12.
What is the InChIKey of N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The InChIKey is QIXBVTUZRAABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2S/c27-26(28,29)15-5-3-6-16(13-15)35-24-21(17-7-1-2-8-18(17)32-33-24)23(34)30-19-9-4-10-20-22(19)31-25(36-20)14-11-12-14/h1-3,5-8,13-14,19H,4,9-12H2,(H,30,34).
What are the key properties of N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide is sourced from PubChem (CID 162357615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).