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

C36H37N5O4S2 — CID 54597198

IUPAC6-[1-(4-phenoxyphenyl)sulfonyl-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)c6ccc(Oc7ccccc7)cc6)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C36H37N5O4S2/c1-2-6-26-24-37-35(38-25-26)40-19-17-31(18-20-40)45-36-39-33-14-9-28(23-34(33)46-36)27-15-21-41(22-16-27)47(42,43)32-12-10-30(11-13-32)44-29-7-4-3-5-8-29/h3-5,7-15,23-25,31H,2,6,16-22H2,1H3
InChIKeyXDHKGVKEKVKWOG-UHFFFAOYSA-N
MW667.86 g/mol
LogP7.36
Rot. Bonds10

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

6-[1-(4-phenoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 54597198) has the molecular formula C36H37N5O4S2 and a molecular weight of 667.86 g/mol. Its IUPAC name is 6-[1-(4-phenoxyphenyl)sulfonyl-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-phenoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID54597198
Molecular FormulaC36H37N5O4S2
Molecular Weight667.86 g/mol
Exact Mass667.23
IUPAC Name6-[1-(4-phenoxyphenyl)sulfonyl-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)c6ccc(Oc7ccccc7)cc6)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C36H37N5O4S2/c1-2-6-26-24-37-35(38-25-26)40-19-17-31(18-20-40)45-36-39-33-14-9-28(23-34(33)46-36)27-15-21-41(22-16-27)47(42,43)32-12-10-30(11-13-32)44-29-7-4-3-5-8-29/h3-5,7-15,23-25,31H,2,6,16-22H2,1H3
InChIKeyXDHKGVKEKVKWOG-UHFFFAOYSA-N
XLogP7.36
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[1-(4-phenoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-phenoxyphenyl)sulfonyl-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-phenoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 54597198) is 6-[1-(4-phenoxyphenyl)sulfonyl-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-phenoxyphenyl)sulfonyl-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-phenoxyphenyl)sulfonyl-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)c6ccc(Oc7ccccc7)cc6)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 6-[1-(4-phenoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is XDHKGVKEKVKWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4S2/c1-2-6-26-24-37-35(38-25-26)40-19-17-31(18-20-40)45-36-39-33-14-9-28(23-34(33)46-36)27-15-21-41(22-16-27)47(42,43)32-12-10-30(11-13-32)44-29-7-4-3-5-8-29/h3-5,7-15,23-25,31H,2,6,16-22H2,1H3.
What are the key properties of 6-[1-(4-phenoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
6-[1-(4-phenoxyphenyl)sulfonyl-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 667.86 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-phenoxyphenyl)sulfonyl-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 54597198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).