4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide

C31H33FN6O3S — CID 138374952

About 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide

4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 138374952) has the molecular formula C31H33FN6O3S and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 138374952
• Molecular Formula: C31H33FN6O3S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.23
• IUPAC Name: 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(N4CCS(=O)(=O)CC4)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H33FN6O3S/c1-20-30(36(2)35-34-20)23-17-28-29(33-19-23)26-18-25(37-11-15-42(39,40)16-12-37)7-8-27(26)38(28)31(22-9-13-41-14-10-22)21-3-5-24(32)6-4-21/h3-8,17-19,22,31H,9-16H2,1-2H3/t31-/m1/s1
• InChIKey: CZLWJBXTESWTIG-WJOKGBTCSA-N
• XLogP: 4.68
• TPSA: 95.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide (CID 138374952) is 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide is Cc1nnn(C)c1-c1cnc2c3cc(N4CCS(=O)(=O)CC4)ccc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.

What is the InChIKey of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is CZLWJBXTESWTIG-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H33FN6O3S/c1-20-30(36(2)35-34-20)23-17-28-29(33-19-23)26-18-25(37-11-15-42(39,40)16-12-37)7-8-27(26)38(28)31(22-9-13-41-14-10-22)21-3-5-24(32)6-4-21/h3-8,17-19,22,31H,9-16H2,1-2H3/t31-/m1/s1.

What are the key properties of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide?

4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 588.71 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 138374952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).