4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide

C35H41N3O2S — CID 98218370

About 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide

4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide (PubChem CID 98218370) has the molecular formula C35H41N3O2S and a molecular weight of 567.80 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
• PubChem CID: 98218370
• Molecular Formula: C35H41N3O2S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.29
• IUPAC Name: 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
• SMILES: Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)NCCCN4[C@H](C)CCC[C@@H]4C)cc3)Sc3ccccc32)c1
• InChI: InChI=1S/C35H41N3O2S/c1-24-13-14-25(2)30(21-24)23-38-31-11-5-6-12-32(31)41-33(35(38)40)22-28-15-17-29(18-16-28)34(39)36-19-8-20-37-26(3)9-7-10-27(37)4/h5-6,11-18,21-22,26-27H,7-10,19-20,23H2,1-4H3,(H,36,39)/b33-22-/t26-,27+
• InChIKey: NIHYNGUITOSPAO-ZQVBFGMRSA-N
• XLogP: 7.37
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

The IUPAC name of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide (CID 98218370) is 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide.

What is the SMILES notation for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

The canonical SMILES for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide is Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)NCCCN4[C@H](C)CCC[C@@H]4C)cc3)Sc3ccccc32)c1.

What is the InChIKey of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

The InChIKey is NIHYNGUITOSPAO-ZQVBFGMRSA-N. The full InChI is InChI=1S/C35H41N3O2S/c1-24-13-14-25(2)30(21-24)23-38-31-11-5-6-12-32(31)41-33(35(38)40)22-28-15-17-29(18-16-28)34(39)36-19-8-20-37-26(3)9-7-10-27(37)4/h5-6,11-18,21-22,26-27H,7-10,19-20,23H2,1-4H3,(H,36,39)/b33-22-/t26-,27+.

What are the key properties of 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide has a molecular weight of 567.80 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 98218370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).