ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate

C28H27ClFN7O4S — CID 166482300

IUPACethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2nsc3ccccc23)c2n1C(CN1CCNCC1)C(=O)N[C@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C28H27ClFN7O4S/c1-2-41-28(40)25-33-24(34-27(39)22-16-5-3-4-6-20(16)42-35-22)23-21(17-13-15(30)7-8-18(17)29)32-26(38)19(37(23)25)14-36-11-9-31-10-12-36/h3-8,13,19,21,31H,2,9-12,14H2,1H3,(H,32,38)(H,34,39)/t19?,21-/m0/s1
InChIKeyLXSBGWAKTLLIDC-QWAKEFERSA-N
MW612.09 g/mol
LogP3.38
Rot. Bonds7

About ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate

ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate (PubChem CID 166482300) has the molecular formula C28H27ClFN7O4S and a molecular weight of 612.09 g/mol. Its IUPAC name is ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate
PubChem CID166482300
Molecular FormulaC28H27ClFN7O4S
Molecular Weight612.09 g/mol
Exact Mass611.15
IUPAC Nameethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2nsc3ccccc23)c2n1C(CN1CCNCC1)C(=O)N[C@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C28H27ClFN7O4S/c1-2-41-28(40)25-33-24(34-27(39)22-16-5-3-4-6-20(16)42-35-22)23-21(17-13-15(30)7-8-18(17)29)32-26(38)19(37(23)25)14-36-11-9-31-10-12-36/h3-8,13,19,21,31H,2,9-12,14H2,1H3,(H,32,38)(H,34,39)/t19?,21-/m0/s1
InChIKeyLXSBGWAKTLLIDC-QWAKEFERSA-N
XLogP3.38
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.09
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate with MolForge

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Related Compounds

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-[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-[(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-[(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-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine
CID 166482789
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-[(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-[(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-[(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
N-[5-[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]-1-(2-oxopropyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166482095
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-[5-[(2-chloro-5-fluorophenyl)-(dimethylamino)methyl]-2-(methylcarbamoyl)-1-(2-oxoethyl)imidazol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 171850957

Frequently Asked Questions

What is the IUPAC name of ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate?
The IUPAC name of ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate (CID 166482300) is ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate?
The canonical SMILES for ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate is CCOC(=O)c1nc(NC(=O)c2nsc3ccccc23)c2n1C(CN1CCNCC1)C(=O)N[C@H]2c1cc(F)ccc1Cl.
What is the InChIKey of ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate?
The InChIKey is LXSBGWAKTLLIDC-QWAKEFERSA-N. The full InChI is InChI=1S/C28H27ClFN7O4S/c1-2-41-28(40)25-33-24(34-27(39)22-16-5-3-4-6-20(16)42-35-22)23-21(17-13-15(30)7-8-18(17)29)32-26(38)19(37(23)25)14-36-11-9-31-10-12-36/h3-8,13,19,21,31H,2,9-12,14H2,1H3,(H,32,38)(H,34,39)/t19?,21-/m0/s1.
What are the key properties of ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate?
ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate has a molecular weight of 612.09 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate is sourced from PubChem (CID 166482300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).