US9212153, 521a,Ex. 415

C22H26N4O2S — CID 58197024

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cnc(C)s3)cc1C21N=C(N)N(C)C1=O
InChIInChI=1S/C22H26N4O2S/c1-13-24-12-18(29-13)14-4-5-15-11-21(8-6-16(28-3)7-9-21)22(17(15)10-14)19(27)26(2)20(23)25-22/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,23,25)
InChIKeyRAMQFWJJXZGADF-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.23
Rot. Bonds2

About US9212153, 521a,Ex. 415

US9212153, 521a,Ex. 415 (PubChem CID 58197024) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol.

Molecular Properties

Compound NameUS9212153, 521a,Ex. 415
PubChem CID58197024
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cnc(C)s3)cc1C21N=C(N)N(C)C1=O
InChIInChI=1S/C22H26N4O2S/c1-13-24-12-18(29-13)14-4-5-15-11-21(8-6-16(28-3)7-9-21)22(17(15)10-14)19(27)26(2)20(23)25-22/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,23,25)
InChIKeyRAMQFWJJXZGADF-UHFFFAOYSA-N
XLogP3.23
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of US9212153, 521a,Ex. 415?
The IUPAC name of US9212153, 521a,Ex. 415 (CID 58197024) is not available.
What is the SMILES notation for US9212153, 521a,Ex. 415?
The canonical SMILES for US9212153, 521a,Ex. 415 is COC1CCC2(CC1)Cc1ccc(-c3cnc(C)s3)cc1C21N=C(N)N(C)C1=O.
What is the InChIKey of US9212153, 521a,Ex. 415?
The InChIKey is RAMQFWJJXZGADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-13-24-12-18(29-13)14-4-5-15-11-21(8-6-16(28-3)7-9-21)22(17(15)10-14)19(27)26(2)20(23)25-22/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,23,25).
What are the key properties of US9212153, 521a,Ex. 415?
US9212153, 521a,Ex. 415 has a molecular weight of 410.54 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US9212153, 521a,Ex. 415 is sourced from PubChem (CID 58197024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).