1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone

C42H44F6N6O4S2 — CID 163771081

IUPAC1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nsc2C1.CC(=O)N1CCc2snc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/2C21H22F3N3O2S/c1-13(28)27-11-8-18-16(12-27)19(25-30-18)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24;1-13(28)27-11-8-16-18(12-27)30-25-19(16)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24/h2*2-5,14H,6-12H2,1H3
InChIKeyMGMMWVGPNQUELZ-UHFFFAOYSA-N
MW874.97 g/mol
LogP8.17
Rot. Bonds4

About 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone

1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 163771081) has the molecular formula C42H44F6N6O4S2 and a molecular weight of 874.97 g/mol. Its IUPAC name is 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID163771081
Molecular FormulaC42H44F6N6O4S2
Molecular Weight874.97 g/mol
Exact Mass874.28
IUPAC Name1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nsc2C1.CC(=O)N1CCc2snc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/2C21H22F3N3O2S/c1-13(28)27-11-8-18-16(12-27)19(25-30-18)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24;1-13(28)27-11-8-16-18(12-27)30-25-19(16)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24/h2*2-5,14H,6-12H2,1H3
InChIKeyMGMMWVGPNQUELZ-UHFFFAOYSA-N
XLogP8.17
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.97
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone (CID 163771081) is 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nsc2C1.CC(=O)N1CCc2snc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is MGMMWVGPNQUELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22F3N3O2S/c1-13(28)27-11-8-18-16(12-27)19(25-30-18)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24;1-13(28)27-11-8-16-18(12-27)30-25-19(16)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24/h2*2-5,14H,6-12H2,1H3.
What are the key properties of 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone?
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 874.97 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-5,7-dihydro-4H-[1,2]thiazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-[1,2]thiazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 163771081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).