[4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C33H29N5O2S — CID 42875013

About [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 42875013) has the molecular formula C33H29N5O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
• PubChem CID: 42875013
• Molecular Formula: C33H29N5O2S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.20
• IUPAC Name: [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
• SMILES: Cc1ccc(Cc2nc(N3CCCN(C(=O)c4cccs4)CC3)c3c(-c4ccc5ccccc5c4)noc3n2)cc1
• InChI: InChI=1S/C33H29N5O2S/c1-22-9-11-23(12-10-22)20-28-34-31(37-15-5-16-38(18-17-37)33(39)27-8-4-19-41-27)29-30(36-40-32(29)35-28)26-14-13-24-6-2-3-7-25(24)21-26/h2-4,6-14,19,21H,5,15-18,20H2,1H3
• InChIKey: OWWXVYUWFIWAAX-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 75.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

The IUPAC name of [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 42875013) is [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is Cc1ccc(Cc2nc(N3CCCN(C(=O)c4cccs4)CC3)c3c(-c4ccc5ccccc5c4)noc3n2)cc1.

What is the InChIKey of [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

The InChIKey is OWWXVYUWFIWAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O2S/c1-22-9-11-23(12-10-22)20-28-34-31(37-15-5-16-38(18-17-37)33(39)27-8-4-19-41-27)29-30(36-40-32(29)35-28)26-14-13-24-6-2-3-7-25(24)21-26/h2-4,6-14,19,21H,5,15-18,20H2,1H3.

What are the key properties of [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?

[4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 559.70 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42875013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).