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

C26H29F3N4O3S2 — CID 71275320

IUPAC6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ccc(C(F)(F)F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C26H29F3N4O3S2/c1-2-15-38(34,35)33-13-7-18(8-14-33)19-3-5-22-23(16-19)37-25(31-22)36-21-9-11-32(12-10-21)24-6-4-20(17-30-24)26(27,28)29/h3-7,16-17,21H,2,8-15H2,1H3
InChIKeyAMQBWWDQZOJKPI-UHFFFAOYSA-N
MW566.67 g/mol
LogP5.59
Rot. Bonds7

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

6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 71275320) has the molecular formula C26H29F3N4O3S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID71275320
Molecular FormulaC26H29F3N4O3S2
Molecular Weight566.67 g/mol
Exact Mass566.16
IUPAC Name6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ccc(C(F)(F)F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C26H29F3N4O3S2/c1-2-15-38(34,35)33-13-7-18(8-14-33)19-3-5-22-23(16-19)37-25(31-22)36-21-9-11-32(12-10-21)24-6-4-20(17-30-24)26(27,28)29/h3-7,16-17,21H,2,8-15H2,1H3
InChIKeyAMQBWWDQZOJKPI-UHFFFAOYSA-N
XLogP5.59
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole (CID 71275320) is 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]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)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole is CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ccc(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)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is AMQBWWDQZOJKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S2/c1-2-15-38(34,35)33-13-7-18(8-14-33)19-3-5-22-23(16-19)37-25(31-22)36-21-9-11-32(12-10-21)24-6-4-20(17-30-24)26(27,28)29/h3-7,16-17,21H,2,8-15H2,1H3.
What are the key properties of 6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole?
6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 566.67 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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)-2-pyridinyl]piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 71275320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).