3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile

C26H29N3O3 — CID 68916957

IUPAC3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12
InChIInChI=1S/C26H29N3O3/c1-18-22(21-4-2-3-20(15-21)16-27)6-7-23-24(28-32-26(18)23)8-5-19-9-11-29(12-10-19)17-25-30-13-14-31-25/h2-4,6-7,15,19,25H,5,8-14,17H2,1H3
InChIKeyHXDXODHFZCCIEI-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.69
Rot. Bonds6

About 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile

3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile (PubChem CID 68916957) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile
PubChem CID68916957
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12
InChIInChI=1S/C26H29N3O3/c1-18-22(21-4-2-3-20(15-21)16-27)6-7-23-24(28-32-26(18)23)8-5-19-9-11-29(12-10-19)17-25-30-13-14-31-25/h2-4,6-7,15,19,25H,5,8-14,17H2,1H3
InChIKeyHXDXODHFZCCIEI-UHFFFAOYSA-N
XLogP4.69
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile?
The IUPAC name of 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile (CID 68916957) is 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile.
What is the SMILES notation for 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile?
The canonical SMILES for 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile is Cc1c(-c2cccc(C#N)c2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.
What is the InChIKey of 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile?
The InChIKey is HXDXODHFZCCIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-22(21-4-2-3-20(15-21)16-27)6-7-23-24(28-32-26(18)23)8-5-19-9-11-29(12-10-19)17-25-30-13-14-31-25/h2-4,6-7,15,19,25H,5,8-14,17H2,1H3.
What are the key properties of 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile?
3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile has a molecular weight of 431.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]benzonitrile is sourced from PubChem (CID 68916957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).