5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile

C18H18N4OS — CID 34925239

IUPAC5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile
SMILESCCc1nc(C#N)c(N2CCC(c3nc4ccccc4s3)CC2)o1
InChIInChI=1S/C18H18N4OS/c1-2-16-20-14(11-19)18(23-16)22-9-7-12(8-10-22)17-21-13-5-3-4-6-15(13)24-17/h3-6,12H,2,7-10H2,1H3
InChIKeyASSFKFFADOXDEG-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.10
Rot. Bonds3

About 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile

5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile (PubChem CID 34925239) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile
PubChem CID34925239
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile
SMILESCCc1nc(C#N)c(N2CCC(c3nc4ccccc4s3)CC2)o1
InChIInChI=1S/C18H18N4OS/c1-2-16-20-14(11-19)18(23-16)22-9-7-12(8-10-22)17-21-13-5-3-4-6-15(13)24-17/h3-6,12H,2,7-10H2,1H3
InChIKeyASSFKFFADOXDEG-UHFFFAOYSA-N
XLogP4.10
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile (CID 34925239) is 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile is CCc1nc(C#N)c(N2CCC(c3nc4ccccc4s3)CC2)o1.
What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile?
The InChIKey is ASSFKFFADOXDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-16-20-14(11-19)18(23-16)22-9-7-12(8-10-22)17-21-13-5-3-4-6-15(13)24-17/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile?
5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile has a molecular weight of 338.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 34925239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).