5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C32H29N3O5S — CID 46255366

About 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 46255366) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 46255366
• Molecular Formula: C32H29N3O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.18
• IUPAC Name: 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• SMILES: Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc32)c1
• InChI: InChI=1S/C32H29N3O5S/c1-21-9-10-22(2)24(18-21)20-35-26-19-23(11-12-29(26)41(39)28-8-4-3-6-25(28)31(35)37)30(36)33-13-15-34(16-14-33)32(38)27-7-5-17-40-27/h3-12,17-19H,13-16,20H2,1-2H3
• InChIKey: XVKIPTSSKFQSBZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 91.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 46255366) is 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc32)c1.

What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

The InChIKey is XVKIPTSSKFQSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-21-9-10-22(2)24(18-21)20-35-26-19-23(11-12-29(26)41(39)28-8-4-3-6-25(28)31(35)37)30(36)33-13-15-34(16-14-33)32(38)27-7-5-17-40-27/h3-12,17-19H,13-16,20H2,1-2H3.

What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 567.67 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 46255366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).