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

C32H46N5O6PS2 — CID 89417974

IUPAC6-[1-(4-diethoxyphosphorylbutylsulfonyl)-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)CCCCP(=O)(OCC)OCC)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C32H46N5O6PS2/c1-4-9-25-23-33-31(34-24-25)36-16-14-28(15-17-36)43-32-35-29-11-10-27(22-30(29)45-32)26-12-18-37(19-13-26)46(39,40)21-8-7-20-44(38,41-5-2)42-6-3/h10-12,22-24,28H,4-9,13-21H2,1-3H3
InChIKeySUFXLCIXZOQNRD-UHFFFAOYSA-N
MW691.86 g/mol
LogP6.55
Rot. Bonds16

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

6-[1-(4-diethoxyphosphorylbutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 89417974) has the molecular formula C32H46N5O6PS2 and a molecular weight of 691.86 g/mol. Its IUPAC name is 6-[1-(4-diethoxyphosphorylbutylsulfonyl)-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-(4-diethoxyphosphorylbutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID89417974
Molecular FormulaC32H46N5O6PS2
Molecular Weight691.86 g/mol
Exact Mass691.26
IUPAC Name6-[1-(4-diethoxyphosphorylbutylsulfonyl)-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)CCCCP(=O)(OCC)OCC)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C32H46N5O6PS2/c1-4-9-25-23-33-31(34-24-25)36-16-14-28(15-17-36)43-32-35-29-11-10-27(22-30(29)45-32)26-12-18-37(19-13-26)46(39,40)21-8-7-20-44(38,41-5-2)42-6-3/h10-12,22-24,28H,4-9,13-21H2,1-3H3
InChIKeySUFXLCIXZOQNRD-UHFFFAOYSA-N
XLogP6.55
TPSA124.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-diethoxyphosphorylbutylsulfonyl)-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-(4-diethoxyphosphorylbutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 89417974) is 6-[1-(4-diethoxyphosphorylbutylsulfonyl)-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-(4-diethoxyphosphorylbutylsulfonyl)-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-(4-diethoxyphosphorylbutylsulfonyl)-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)CCCCP(=O)(OCC)OCC)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 6-[1-(4-diethoxyphosphorylbutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is SUFXLCIXZOQNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N5O6PS2/c1-4-9-25-23-33-31(34-24-25)36-16-14-28(15-17-36)43-32-35-29-11-10-27(22-30(29)45-32)26-12-18-37(19-13-26)46(39,40)21-8-7-20-44(38,41-5-2)42-6-3/h10-12,22-24,28H,4-9,13-21H2,1-3H3.
What are the key properties of 6-[1-(4-diethoxyphosphorylbutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
6-[1-(4-diethoxyphosphorylbutylsulfonyl)-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 691.86 g/mol, XLogP of 6.55, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-diethoxyphosphorylbutylsulfonyl)-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 89417974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).