4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole

C25H22F3N3O2S2 — CID 24743491

IUPAC4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H22F3N3O2S2/c1-16-24(34-23(29-16)18-6-4-3-5-7-18)35(32,33)31-15-21(17-10-12-30(2)13-11-17)20-14-19(25(26,27)28)8-9-22(20)31/h3-10,14-15H,11-13H2,1-2H3
InChIKeyFGVCKIVDCRPMRZ-UHFFFAOYSA-N
MW517.60 g/mol
LogP6.05
Rot. Bonds4

About 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole

4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole (PubChem CID 24743491) has the molecular formula C25H22F3N3O2S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole
PubChem CID24743491
Molecular FormulaC25H22F3N3O2S2
Molecular Weight517.60 g/mol
Exact Mass517.11
IUPAC Name4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H22F3N3O2S2/c1-16-24(34-23(29-16)18-6-4-3-5-7-18)35(32,33)31-15-21(17-10-12-30(2)13-11-17)20-14-19(25(26,27)28)8-9-22(20)31/h3-10,14-15H,11-13H2,1-2H3
InChIKeyFGVCKIVDCRPMRZ-UHFFFAOYSA-N
XLogP6.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole?
The IUPAC name of 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole (CID 24743491) is 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole is Cc1nc(-c2ccccc2)sc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole?
The InChIKey is FGVCKIVDCRPMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S2/c1-16-24(34-23(29-16)18-6-4-3-5-7-18)35(32,33)31-15-21(17-10-12-30(2)13-11-17)20-14-19(25(26,27)28)8-9-22(20)31/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole?
4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole has a molecular weight of 517.60 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole is sourced from PubChem (CID 24743491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).