2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione

C34H36N6O5S2 — CID 67466444

IUPAC2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(=O)(=O)CCN6C(=O)c7ccccc7C6=O)NCC5)cc4s3)CC2)nc1
InChIInChI=1S/C34H36N6O5S2/c1-2-5-22-20-36-33(37-21-22)39-14-11-25(12-15-39)45-34-38-28-9-8-23(18-29(28)46-34)24-10-13-35-30(19-24)47(43,44)17-16-40-31(41)26-6-3-4-7-27(26)32(40)42/h3-4,6-9,18-21,25,30,35H,2,5,10-17H2,1H3
InChIKeyRZIZWEVQPYCCKY-UHFFFAOYSA-N
MW672.83 g/mol
LogP4.50
Rot. Bonds10

About 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione

2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione (PubChem CID 67466444) has the molecular formula C34H36N6O5S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione
PubChem CID67466444
Molecular FormulaC34H36N6O5S2
Molecular Weight672.83 g/mol
Exact Mass672.22
IUPAC Name2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(=O)(=O)CCN6C(=O)c7ccccc7C6=O)NCC5)cc4s3)CC2)nc1
InChIInChI=1S/C34H36N6O5S2/c1-2-5-22-20-36-33(37-21-22)39-14-11-25(12-15-39)45-34-38-28-9-8-23(18-29(28)46-34)24-10-13-35-30(19-24)47(43,44)17-16-40-31(41)26-6-3-4-7-27(26)32(40)42/h3-4,6-9,18-21,25,30,35H,2,5,10-17H2,1H3
InChIKeyRZIZWEVQPYCCKY-UHFFFAOYSA-N
XLogP4.50
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione (CID 67466444) is 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(=O)(=O)CCN6C(=O)c7ccccc7C6=O)NCC5)cc4s3)CC2)nc1.
What is the InChIKey of 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione?
The InChIKey is RZIZWEVQPYCCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5S2/c1-2-5-22-20-36-33(37-21-22)39-14-11-25(12-15-39)45-34-38-28-9-8-23(18-29(28)46-34)24-10-13-35-30(19-24)47(43,44)17-16-40-31(41)26-6-3-4-7-27(26)32(40)42/h3-4,6-9,18-21,25,30,35H,2,5,10-17H2,1H3.
What are the key properties of 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione?
2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione has a molecular weight of 672.83 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-1,2,3,6-tetrahydropyridin-6-yl]sulfonyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67466444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).