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

C26H22ClFN6O5S2 — CID 166482713

IUPACN-[(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
SMILESC[C@]1(c2cc(F)ccc2Cl)NC(=O)Cn2c(C(=O)NCC3CS(=O)(=O)C3)nc(NC(=O)c3nsc4ccccc34)c21
InChIInChI=1S/C26H22ClFN6O5S2/c1-26(16-8-14(28)6-7-17(16)27)21-22(31-24(36)20-15-4-2-3-5-18(15)40-33-20)30-23(34(21)10-19(35)32-26)25(37)29-9-13-11-41(38,39)12-13/h2-8,13H,9-12H2,1H3,(H,29,37)(H,31,36)(H,32,35)/t26-/m1/s1
InChIKeyWKBWMUPJDZOIGN-AREMUKBSSA-N
MW617.08 g/mol
LogP2.71
Rot. Bonds6

About 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

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 (PubChem CID 166482713) has the molecular formula C26H22ClFN6O5S2 and a molecular weight of 617.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166482713
Molecular FormulaC26H22ClFN6O5S2
Molecular Weight617.08 g/mol
Exact Mass616.08
IUPAC NameN-[(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
SMILESC[C@]1(c2cc(F)ccc2Cl)NC(=O)Cn2c(C(=O)NCC3CS(=O)(=O)C3)nc(NC(=O)c3nsc4ccccc34)c21
InChIInChI=1S/C26H22ClFN6O5S2/c1-26(16-8-14(28)6-7-17(16)27)21-22(31-24(36)20-15-4-2-3-5-18(15)40-33-20)30-23(34(21)10-19(35)32-26)25(37)29-9-13-11-41(38,39)12-13/h2-8,13H,9-12H2,1H3,(H,29,37)(H,31,36)(H,32,35)/t26-/m1/s1
InChIKeyWKBWMUPJDZOIGN-AREMUKBSSA-N
XLogP2.71
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.08
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(c2cc(F)ccc2Cl)NC(=O)Cn2c(C(=O)NCC3CS(=O)(=O)C3)nc(NC(=O)c3nsc4ccccc34)c21.
What is the InChIKey of 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?
The InChIKey is WKBWMUPJDZOIGN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22ClFN6O5S2/c1-26(16-8-14(28)6-7-17(16)27)21-22(31-24(36)20-15-4-2-3-5-18(15)40-33-20)30-23(34(21)10-19(35)32-26)25(37)29-9-13-11-41(38,39)12-13/h2-8,13H,9-12H2,1H3,(H,29,37)(H,31,36)(H,32,35)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 617.08 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166482713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).