6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole

C25H28F3N5O3S2 — CID 71275324

IUPAC6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C25H28F3N5O3S2/c1-2-13-38(34,35)33-11-5-17(6-12-33)18-3-4-21-22(14-18)37-24(31-21)36-20-7-9-32(10-8-20)23-29-15-19(16-30-23)25(26,27)28/h3-5,14-16,20H,2,6-13H2,1H3
InChIKeyMALJVWSDMZZPBH-UHFFFAOYSA-N
MW567.66 g/mol
LogP4.98
Rot. Bonds7

About 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole

6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 71275324) has the molecular formula C25H28F3N5O3S2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID71275324
Molecular FormulaC25H28F3N5O3S2
Molecular Weight567.66 g/mol
Exact Mass567.16
IUPAC Name6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C25H28F3N5O3S2/c1-2-13-38(34,35)33-11-5-17(6-12-33)18-3-4-21-22(14-18)37-24(31-21)36-20-7-9-32(10-8-20)23-29-15-19(16-30-23)25(26,27)28/h3-5,14-16,20H,2,6-13H2,1H3
InChIKeyMALJVWSDMZZPBH-UHFFFAOYSA-N
XLogP4.98
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole?
The IUPAC name of 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole (CID 71275324) is 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole is CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3c2)CC1.
What is the InChIKey of 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is MALJVWSDMZZPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S2/c1-2-13-38(34,35)33-11-5-17(6-12-33)18-3-4-21-22(14-18)37-24(31-21)36-20-7-9-32(10-8-20)23-29-15-19(16-30-23)25(26,27)28/h3-5,14-16,20H,2,6-13H2,1H3.
What are the key properties of 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole?
6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 567.66 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 71275324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).