N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

C39H39N5OS — CID 42824903

About N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 42824903) has the molecular formula C39H39N5OS and a molecular weight of 625.84 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 42824903
• Molecular Formula: C39H39N5OS
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.29
• IUPAC Name: N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: CN(Cc1ccccc1)C(=O)c1cccc(CSc2nc(-c3ccccc3)cc(N3CCN(C/C=C/c4ccccc4)CC3)n2)c1
• InChI: InChI=1S/C39H39N5OS/c1-42(29-32-15-7-3-8-16-32)38(45)35-21-11-17-33(27-35)30-46-39-40-36(34-19-9-4-10-20-34)28-37(41-39)44-25-23-43(24-26-44)22-12-18-31-13-5-2-6-14-31/h2-21,27-28H,22-26,29-30H2,1H3/b18-12+
• InChIKey: HYTLBFRSFJFKGQ-LDADJPATSA-N
• XLogP: 7.54
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 42824903) is N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is CN(Cc1ccccc1)C(=O)c1cccc(CSc2nc(-c3ccccc3)cc(N3CCN(C/C=C/c4ccccc4)CC3)n2)c1.

What is the InChIKey of N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is HYTLBFRSFJFKGQ-LDADJPATSA-N. The full InChI is InChI=1S/C39H39N5OS/c1-42(29-32-15-7-3-8-16-32)38(45)35-21-11-17-33(27-35)30-46-39-40-36(34-19-9-4-10-20-34)28-37(41-39)44-25-23-43(24-26-44)22-12-18-31-13-5-2-6-14-31/h2-21,27-28H,22-26,29-30H2,1H3/b18-12+.

What are the key properties of N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 625.84 g/mol, XLogP of 7.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-methyl-3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42824903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).