2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole

C20H19N3OS — CID 4806662

IUPAC2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(CN3CCC(c4nc5ccccc5s4)CC3)nc2c1
InChIInChI=1S/C20H19N3OS/c1-3-7-17-15(5-1)21-19(24-17)13-23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)25-20/h1-8,14H,9-13H2
InChIKeyLMZHSPRRCLPEHI-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.82
Rot. Bonds3

About 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 4806662) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID4806662
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESc1ccc2oc(CN3CCC(c4nc5ccccc5s4)CC3)nc2c1
InChIInChI=1S/C20H19N3OS/c1-3-7-17-15(5-1)21-19(24-17)13-23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)25-20/h1-8,14H,9-13H2
InChIKeyLMZHSPRRCLPEHI-UHFFFAOYSA-N
XLogP4.82
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole (CID 4806662) is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole is c1ccc2oc(CN3CCC(c4nc5ccccc5s4)CC3)nc2c1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is LMZHSPRRCLPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-3-7-17-15(5-1)21-19(24-17)13-23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)25-20/h1-8,14H,9-13H2.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 349.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 4806662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).