2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile

C26H25N5OS — CID 69252892

IUPAC2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESN#CCc1nc(OCc2cccc(CN3CCCCC3)c2)ncc1-c1nc2ccccc2s1
InChIInChI=1S/C26H25N5OS/c27-12-11-22-21(25-29-23-9-2-3-10-24(23)33-25)16-28-26(30-22)32-18-20-8-6-7-19(15-20)17-31-13-4-1-5-14-31/h2-3,6-10,15-16H,1,4-5,11,13-14,17-18H2
InChIKeyMZMOBYOTJCMMPU-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.38
Rot. Bonds7

About 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile

2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (PubChem CID 69252892) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
PubChem CID69252892
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILESN#CCc1nc(OCc2cccc(CN3CCCCC3)c2)ncc1-c1nc2ccccc2s1
InChIInChI=1S/C26H25N5OS/c27-12-11-22-21(25-29-23-9-2-3-10-24(23)33-25)16-28-26(30-22)32-18-20-8-6-7-19(15-20)17-31-13-4-1-5-14-31/h2-3,6-10,15-16H,1,4-5,11,13-14,17-18H2
InChIKeyMZMOBYOTJCMMPU-UHFFFAOYSA-N
XLogP5.38
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (CID 69252892) is 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is N#CCc1nc(OCc2cccc(CN3CCCCC3)c2)ncc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The InChIKey is MZMOBYOTJCMMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c27-12-11-22-21(25-29-23-9-2-3-10-24(23)33-25)16-28-26(30-22)32-18-20-8-6-7-19(15-20)17-31-13-4-1-5-14-31/h2-3,6-10,15-16H,1,4-5,11,13-14,17-18H2.
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile has a molecular weight of 455.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69252892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).