1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine

C24H30N6O5S — CID 146556329

IUPAC1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine
SMILESC[C@@H]1COCC2COc3c(nc(-n4c(NC5COC5)nc5ccccc54)nc3C(C)(C)S(C)(=O)=O)N21
InChIInChI=1S/C24H30N6O5S/c1-14-9-33-12-16-13-35-19-20(24(2,3)36(4,31)32)27-23(28-21(19)29(14)16)30-18-8-6-5-7-17(18)26-22(30)25-15-10-34-11-15/h5-8,14-16H,9-13H2,1-4H3,(H,25,26)/t14-,16?/m1/s1
InChIKeyQJFIQJKQGQMWOH-IURRXHLWSA-N
MW514.61 g/mol
LogP1.89
Rot. Bonds5

About 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine

1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine (PubChem CID 146556329) has the molecular formula C24H30N6O5S and a molecular weight of 514.61 g/mol. Its IUPAC name is 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine
PubChem CID146556329
Molecular FormulaC24H30N6O5S
Molecular Weight514.61 g/mol
Exact Mass514.20
IUPAC Name1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine
SMILESC[C@@H]1COCC2COc3c(nc(-n4c(NC5COC5)nc5ccccc54)nc3C(C)(C)S(C)(=O)=O)N21
InChIInChI=1S/C24H30N6O5S/c1-14-9-33-12-16-13-35-19-20(24(2,3)36(4,31)32)27-23(28-21(19)29(14)16)30-18-8-6-5-7-17(18)26-22(30)25-15-10-34-11-15/h5-8,14-16H,9-13H2,1-4H3,(H,25,26)/t14-,16?/m1/s1
InChIKeyQJFIQJKQGQMWOH-IURRXHLWSA-N
XLogP1.89
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine?
The IUPAC name of 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine (CID 146556329) is 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine.
What is the SMILES notation for 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine?
The canonical SMILES for 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine is C[C@@H]1COCC2COc3c(nc(-n4c(NC5COC5)nc5ccccc54)nc3C(C)(C)S(C)(=O)=O)N21.
What is the InChIKey of 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine?
The InChIKey is QJFIQJKQGQMWOH-IURRXHLWSA-N. The full InChI is InChI=1S/C24H30N6O5S/c1-14-9-33-12-16-13-35-19-20(24(2,3)36(4,31)32)27-23(28-21(19)29(14)16)30-18-8-6-5-7-17(18)26-22(30)25-15-10-34-11-15/h5-8,14-16H,9-13H2,1-4H3,(H,25,26)/t14-,16?/m1/s1.
What are the key properties of 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine?
1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine has a molecular weight of 514.61 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-N-(oxetan-3-yl)benzimidazol-2-amine is sourced from PubChem (CID 146556329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).