N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide

C22H16ClFN6O3S — CID 166482895

IUPACN-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCNC(=O)c1nc(NC(=O)c2nsc3ccccc23)c2n1CC(=O)N[C@@H]2c1c(F)cccc1Cl
InChIInChI=1S/C22H16ClFN6O3S/c1-25-22(33)20-27-19(28-21(32)16-10-5-2-3-8-13(10)34-29-16)18-17(26-14(31)9-30(18)20)15-11(23)6-4-7-12(15)24/h2-8,17H,9H2,1H3,(H,25,33)(H,26,31)(H,28,32)/t17-/m1/s1
InChIKeyOIAJMJMAFJNZSK-QGZVFWFLSA-N
MW498.93 g/mol
LogP3.12
Rot. Bonds4

About N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide

N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166482895) has the molecular formula C22H16ClFN6O3S and a molecular weight of 498.93 g/mol. Its IUPAC name is N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID166482895
Molecular FormulaC22H16ClFN6O3S
Molecular Weight498.93 g/mol
Exact Mass498.07
IUPAC NameN-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCNC(=O)c1nc(NC(=O)c2nsc3ccccc23)c2n1CC(=O)N[C@@H]2c1c(F)cccc1Cl
InChIInChI=1S/C22H16ClFN6O3S/c1-25-22(33)20-27-19(28-21(32)16-10-5-2-3-8-13(10)34-29-16)18-17(26-14(31)9-30(18)20)15-11(23)6-4-7-12(15)24/h2-8,17H,9H2,1H3,(H,25,33)(H,26,31)(H,28,32)/t17-/m1/s1
InChIKeyOIAJMJMAFJNZSK-QGZVFWFLSA-N
XLogP3.12
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide with MolForge

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Related Compounds

N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide
CID 166482078
N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482167
N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482338
N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-[(1,1-dioxothian-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482813
N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide
CID 166482140
N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide
CID 166482993
N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-8-methyl-6-oxo-5,7-dihydroimidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482713
N-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 171850957
N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166821545
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide;oxane
CID 166482310
N-[(7R)-7-(2-chloro-5-fluorophenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
CID 170750874
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 11742358

Frequently Asked Questions

What is the IUPAC name of N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide (CID 166482895) is N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide is CNC(=O)c1nc(NC(=O)c2nsc3ccccc23)c2n1CC(=O)N[C@@H]2c1c(F)cccc1Cl.
What is the InChIKey of N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is OIAJMJMAFJNZSK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H16ClFN6O3S/c1-25-22(33)20-27-19(28-21(32)16-10-5-2-3-8-13(10)34-29-16)18-17(26-14(31)9-30(18)20)15-11(23)6-4-7-12(15)24/h2-8,17H,9H2,1H3,(H,25,33)(H,26,31)(H,28,32)/t17-/m1/s1.
What are the key properties of N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide?
N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 498.93 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166482895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).