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

C25H26N6OS — CID 68952000

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

2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile (PubChem CID 68952000) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile
• PubChem CID: 68952000
• Molecular Formula: C25H26N6OS
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile
• SMILES: N#CCC1C=CN=C(OCc2ccc(CN3CCNCC3)cc2)N1c1nc2ccccc2s1
• InChI: InChI=1S/C25H26N6OS/c26-11-9-21-10-12-28-24(31(21)25-29-22-3-1-2-4-23(22)33-25)32-18-20-7-5-19(6-8-20)17-30-15-13-27-14-16-30/h1-8,10,12,21,27H,9,13-18H2
• InChIKey: PZRAMWGMULTJNT-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 76.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile (CID 68952000) is 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile is N#CCC1C=CN=C(OCc2ccc(CN3CCNCC3)cc2)N1c1nc2ccccc2s1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?

The InChIKey is PZRAMWGMULTJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c26-11-9-21-10-12-28-24(31(21)25-29-22-3-1-2-4-23(22)33-25)32-18-20-7-5-19(6-8-20)17-30-15-13-27-14-16-30/h1-8,10,12,21,27H,9,13-18H2.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?

2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile has a molecular weight of 458.59 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 68952000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).