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

C29H38N4O3S2 — CID 71275296

IUPAC6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCc1ccc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C29H38N4O3S2/c1-4-5-22-6-9-28(30-19-22)32-14-12-25(13-15-32)36-29-31-26-8-7-24(18-27(26)37-29)23-10-16-33(17-11-23)38(34,35)20-21(2)3/h6-10,18-19,21,25H,4-5,11-17,20H2,1-3H3
InChIKeyIAXOVMLOUWGFSY-UHFFFAOYSA-N
MW554.78 g/mol
LogP5.77
Rot. Bonds9

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

6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 71275296) has the molecular formula C29H38N4O3S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID71275296
Molecular FormulaC29H38N4O3S2
Molecular Weight554.78 g/mol
Exact Mass554.24
IUPAC Name6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESCCCc1ccc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C29H38N4O3S2/c1-4-5-22-6-9-28(30-19-22)32-14-12-25(13-15-32)36-29-31-26-8-7-24(18-27(26)37-29)23-10-16-33(17-11-23)38(34,35)20-21(2)3/h6-10,18-19,21,25H,4-5,11-17,20H2,1-3H3
InChIKeyIAXOVMLOUWGFSY-UHFFFAOYSA-N
XLogP5.77
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole?
The IUPAC name of 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 71275296) is 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole is CCCc1ccc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(C)C)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is IAXOVMLOUWGFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S2/c1-4-5-22-6-9-28(30-19-22)32-14-12-25(13-15-32)36-29-31-26-8-7-24(18-27(26)37-29)23-10-16-33(17-11-23)38(34,35)20-21(2)3/h6-10,18-19,21,25H,4-5,11-17,20H2,1-3H3.
What are the key properties of 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole?
6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 554.78 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 71275296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).