4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide

C32H35N5O3S — CID 159175596

About 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide

4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 159175596) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 159175596
• Molecular Formula: C32H35N5O3S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.25
• IUPAC Name: 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide
• SMILES: CC1=NCC(C)=C1c1cnc2c3ccc(N4CCS(=O)(=O)CC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H35N5O3S/c1-21-19-33-22(2)29(21)25-18-27-30(34-20-25)26-8-9-28(36-12-16-41(38,39)17-13-36)35-32(26)37(27)31(23-6-4-3-5-7-23)24-10-14-40-15-11-24/h3-9,18,20,24,31H,10-17,19H2,1-2H3
• InChIKey: CFEPNWHZYBEBLT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide (CID 159175596) is 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide is CC1=NCC(C)=C1c1cnc2c3ccc(N4CCS(=O)(=O)CC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is CFEPNWHZYBEBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-21-19-33-22(2)29(21)25-18-27-30(34-20-25)26-8-9-28(36-12-16-41(38,39)17-13-36)35-32(26)37(27)31(23-6-4-3-5-7-23)24-10-14-40-15-11-24/h3-9,18,20,24,31H,10-17,19H2,1-2H3.

What are the key properties of 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 569.73 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 159175596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).