N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide

C22H25FN6O3S — CID 166082181

IUPACN-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)c1nc(-c2nc(C)ns2)n2c1[C@@H](C)N(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H25FN6O3S/c1-13-18-19(28(15(3)30)11-12-32-4)25-20(21-24-14(2)26-33-21)29(18)10-9-27(13)22(31)16-5-7-17(23)8-6-16/h5-8,13H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyUBLMVMCBAAELMX-CYBMUJFWSA-N
MW472.55 g/mol
LogP3.07
Rot. Bonds6

About N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide

N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 166082181) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID166082181
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC NameN-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)c1nc(-c2nc(C)ns2)n2c1[C@@H](C)N(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H25FN6O3S/c1-13-18-19(28(15(3)30)11-12-32-4)25-20(21-24-14(2)26-33-21)29(18)10-9-27(13)22(31)16-5-7-17(23)8-6-16/h5-8,13H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyUBLMVMCBAAELMX-CYBMUJFWSA-N
XLogP3.07
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 166082181) is N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCN(C(C)=O)c1nc(-c2nc(C)ns2)n2c1[C@@H](C)N(C(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is UBLMVMCBAAELMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-13-18-19(28(15(3)30)11-12-32-4)25-20(21-24-14(2)26-33-21)29(18)10-9-27(13)22(31)16-5-7-17(23)8-6-16/h5-8,13H,9-12H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide?
N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 472.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 166082181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).