4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile

C25H22N6O2S2 — CID 163210662

About 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile

4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile (PubChem CID 163210662) has the molecular formula C25H22N6O2S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
• PubChem CID: 163210662
• Molecular Formula: C25H22N6O2S2
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.12
• IUPAC Name: 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
• SMILES: Cc1ncc(-c2nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3n2C2CCC(C#N)CC2)s1
• InChI: InChI=1S/C25H22N6O2S2/c1-16-27-15-22(34-16)25-29-21-14-28-24-20(23(21)31(25)18-9-7-17(13-26)8-10-18)11-12-30(24)35(32,33)19-5-3-2-4-6-19/h2-6,11-12,14-15,17-18H,7-10H2,1H3
• InChIKey: GDGBGYDMVNUEBT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 106.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?

The IUPAC name of 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile (CID 163210662) is 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile is Cc1ncc(-c2nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3n2C2CCC(C#N)CC2)s1.

What is the InChIKey of 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?

The InChIKey is GDGBGYDMVNUEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S2/c1-16-27-15-22(34-16)25-29-21-14-28-24-20(23(21)31(25)18-9-7-17(13-26)8-10-18)11-12-30(24)35(32,33)19-5-3-2-4-6-19/h2-6,11-12,14-15,17-18H,7-10H2,1H3.

What are the key properties of 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?

4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile has a molecular weight of 502.63 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 163210662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).