2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide

C27H27N7O2S — CID 68771242

About 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide

2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 68771242) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide
• PubChem CID: 68771242
• Molecular Formula: C27H27N7O2S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.19
• IUPAC Name: 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide
• SMILES: N#CC(=C1Nc2ccccc2S1)c1ccnc(OCc2ccc(CN3CCN(CC(N)=O)CC3)cc2)n1
• InChI: InChI=1S/C27H27N7O2S/c28-15-21(26-31-23-3-1-2-4-24(23)37-26)22-9-10-30-27(32-22)36-18-20-7-5-19(6-8-20)16-33-11-13-34(14-12-33)17-25(29)35/h1-10,31H,11-14,16-18H2,(H2,29,35)
• InChIKey: YVVTYSYWNBMCMH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide?

The IUPAC name of 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide (CID 68771242) is 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide is N#CC(=C1Nc2ccccc2S1)c1ccnc(OCc2ccc(CN3CCN(CC(N)=O)CC3)cc2)n1.

What is the InChIKey of 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide?

The InChIKey is YVVTYSYWNBMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c28-15-21(26-31-23-3-1-2-4-24(23)37-26)22-9-10-30-27(32-22)36-18-20-7-5-19(6-8-20)16-33-11-13-34(14-12-33)17-25(29)35/h1-10,31H,11-14,16-18H2,(H2,29,35).

What are the key properties of 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide?

2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 513.63 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-[3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 68771242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).