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

C30H33N5O3S2 — CID 54597119

IUPAC6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)c6ccccc6)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C30H33N5O3S2/c1-2-6-22-20-31-29(32-21-22)34-15-13-25(14-16-34)38-30-33-27-10-9-24(19-28(27)39-30)23-11-17-35(18-12-23)40(36,37)26-7-4-3-5-8-26/h3-5,7-11,19-21,25H,2,6,12-18H2,1H3
InChIKeyIWSLXPQPZYKMNZ-UHFFFAOYSA-N
MW575.76 g/mol
LogP5.56
Rot. Bonds8

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

6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 54597119) has the molecular formula C30H33N5O3S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID54597119
Molecular FormulaC30H33N5O3S2
Molecular Weight575.76 g/mol
Exact Mass575.20
IUPAC Name6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)c6ccccc6)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C30H33N5O3S2/c1-2-6-22-20-31-29(32-21-22)34-15-13-25(14-16-34)38-30-33-27-10-9-24(19-28(27)39-30)23-11-17-35(18-12-23)40(36,37)26-7-4-3-5-8-26/h3-5,7-11,19-21,25H,2,6,12-18H2,1H3
InChIKeyIWSLXPQPZYKMNZ-UHFFFAOYSA-N
XLogP5.56
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The IUPAC name of 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 54597119) is 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)c6ccccc6)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is IWSLXPQPZYKMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S2/c1-2-6-22-20-31-29(32-21-22)34-15-13-25(14-16-34)38-30-33-27-10-9-24(19-28(27)39-30)23-11-17-35(18-12-23)40(36,37)26-7-4-3-5-8-26/h3-5,7-11,19-21,25H,2,6,12-18H2,1H3.
What are the key properties of 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 575.76 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 54597119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).