2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

C27H32F3N5O3S2 — CID 54596268

IUPAC2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(F)(F)F)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C27H32F3N5O3S2/c1-2-3-19-17-31-25(32-18-19)34-11-8-22(9-12-34)38-26-33-23-5-4-21(16-24(23)39-26)20-6-13-35(14-7-20)40(36,37)15-10-27(28,29)30/h4-6,16-18,22H,2-3,7-15H2,1H3
InChIKeyBRJVBZFPVJMOAN-UHFFFAOYSA-N
MW595.71 g/mol
LogP5.46
Rot. Bonds9

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

2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (PubChem CID 54596268) has the molecular formula C27H32F3N5O3S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
PubChem CID54596268
Molecular FormulaC27H32F3N5O3S2
Molecular Weight595.71 g/mol
Exact Mass595.19
IUPAC Name2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(F)(F)F)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C27H32F3N5O3S2/c1-2-3-19-17-31-25(32-18-19)34-11-8-22(9-12-34)38-26-33-23-5-4-21(16-24(23)39-26)20-6-13-35(14-7-20)40(36,37)15-10-27(28,29)30/h4-6,16-18,22H,2-3,7-15H2,1H3
InChIKeyBRJVBZFPVJMOAN-UHFFFAOYSA-N
XLogP5.46
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-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 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (CID 54596268) is 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(F)(F)F)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The InChIKey is BRJVBZFPVJMOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3S2/c1-2-3-19-17-31-25(32-18-19)34-11-8-22(9-12-34)38-26-33-23-5-4-21(16-24(23)39-26)20-6-13-35(14-7-20)40(36,37)15-10-27(28,29)30/h4-6,16-18,22H,2-3,7-15H2,1H3.
What are the key properties of 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole has a molecular weight of 595.71 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(3,3,3-trifluoropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 54596268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).