N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine

C46H56N12O8S2 — CID 161392112

About N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine

N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine (PubChem CID 161392112) has the molecular formula C46H56N12O8S2 and a molecular weight of 969.16 g/mol. Its IUPAC name is N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine
• PubChem CID: 161392112
• Molecular Formula: C46H56N12O8S2
• Molecular Weight: 969.16 g/mol
• Exact Mass: 968.38
• IUPAC Name: N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine
• SMILES: CNc1nc2cc(C)ccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21.CNc1nc2ccc(C)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21
• InChI: InChI=1S/2C23H28N6O4S/c1-14-5-6-17-16(11-14)25-21(24-2)29(17)22-26-19(23(7-4-8-23)34(3,30)31)18-20(27-22)28-9-10-32-12-15(28)13-33-18;1-14-5-6-16-17(11-14)29(21(24-2)25-16)22-26-19(23(7-4-8-23)34(3,30)31)18-20(27-22)28-9-10-32-12-15(28)13-33-18/h2*5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,24,25)/t2*15-/m00/s1
• InChIKey: VTCTVVREOSOOHQ-HJIBXMCBSA-N
• XLogP: 4.37
• TPSA: 222.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.16
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?

The IUPAC name of N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine (CID 161392112) is N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine.

What is the SMILES notation for N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?

The canonical SMILES for N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine is CNc1nc2cc(C)ccc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21.CNc1nc2ccc(C)cc2n1-c1nc2c(c(C3(S(C)(=O)=O)CCC3)n1)OC[C@@H]1COCCN21.

What is the InChIKey of N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?

The InChIKey is VTCTVVREOSOOHQ-HJIBXMCBSA-N. The full InChI is InChI=1S/2C23H28N6O4S/c1-14-5-6-17-16(11-14)25-21(24-2)29(17)22-26-19(23(7-4-8-23)34(3,30)31)18-20(27-22)28-9-10-32-12-15(28)13-33-18;1-14-5-6-16-17(11-14)29(21(24-2)25-16)22-26-19(23(7-4-8-23)34(3,30)31)18-20(27-22)28-9-10-32-12-15(28)13-33-18/h2*5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,24,25)/t2*15-/m00/s1.

What are the key properties of N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine?

N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine has a molecular weight of 969.16 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,5-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine;N,6-dimethyl-1-[(10S)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 161392112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).