(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

C31H29N3O3S — CID 1200787

About (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (PubChem CID 1200787) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
• PubChem CID: 1200787
• Molecular Formula: C31H29N3O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.19
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
• SMILES: Cc1cccc2oc(SCc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)o3)nc12
• InChI: InChI=1S/C31H29N3O3S/c1-22-9-8-14-26-28(22)32-31(37-26)38-21-25-15-16-27(36-25)30(35)34-19-17-33(18-20-34)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-16,29H,17-21H2,1H3
• InChIKey: GMHPGSZVRXRMID-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 62.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (CID 1200787) is (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.

What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is Cc1cccc2oc(SCc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)o3)nc12.

What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

The InChIKey is GMHPGSZVRXRMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-22-9-8-14-26-28(22)32-31(37-26)38-21-25-15-16-27(36-25)30(35)34-19-17-33(18-20-34)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-16,29H,17-21H2,1H3.

What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 523.66 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 1200787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).