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

C34H33N3O4S — CID 98212117

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

(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 98212117) has the molecular formula C34H33N3O4S and a molecular weight of 579.72 g/mol. Its IUPAC name is (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 98212117
• Molecular Formula: C34H33N3O4S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.22
• IUPAC Name: (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• SMILES: COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2[S@]3=O)CC1
• InChI: InChI=1S/C34H33N3O4S/c1-23-12-13-24(2)26(20-23)22-37-29-21-25(14-15-32(29)42(40)31-11-7-4-8-27(31)34(37)39)33(38)36-18-16-35(17-19-36)28-9-5-6-10-30(28)41-3/h4-15,20-21H,16-19,22H2,1-3H3/t42-/m1/s1
• InChIKey: SGPIOOZWGLCUGB-HUESYALOSA-N
• XLogP: 5.60
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 98212117) is (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

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

The canonical SMILES for (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2[S@]3=O)CC1.

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

The InChIKey is SGPIOOZWGLCUGB-HUESYALOSA-N. The full InChI is InChI=1S/C34H33N3O4S/c1-23-12-13-24(2)26(20-23)22-37-29-21-25(14-15-32(29)42(40)31-11-7-4-8-27(31)34(37)39)33(38)36-18-16-35(17-19-36)28-9-5-6-10-30(28)41-3/h4-15,20-21H,16-19,22H2,1-3H3/t42-/m1/s1.

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

(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 579.72 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 98212117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).