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

C27H24ClFN6O5S2 — CID 166482813

About 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

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 (PubChem CID 166482813) has the molecular formula C27H24ClFN6O5S2 and a molecular weight of 631.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166482813
• Molecular Formula: C27H24ClFN6O5S2
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.09
• IUPAC Name: 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
• SMILES: O=C1Cn2c(C(=O)NCC3CCS(=O)(=O)CC3)nc(NC(=O)c3nsc4ccccc34)c2[C@H](c2cc(F)ccc2Cl)N1
• InChI: InChI=1S/C27H24ClFN6O5S2/c28-18-6-5-15(29)11-17(18)21-23-24(33-26(37)22-16-3-1-2-4-19(16)41-34-22)32-25(35(23)13-20(36)31-21)27(38)30-12-14-7-9-42(39,40)10-8-14/h1-6,11,14,21H,7-10,12-13H2,(H,30,38)(H,31,36)(H,33,37)/t21-/m0/s1
• InChIKey: ZIMDGBXGKIAQSW-NRFANRHFSA-N
• XLogP: 3.31
• TPSA: 152.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1Cn2c(C(=O)NCC3CCS(=O)(=O)CC3)nc(NC(=O)c3nsc4ccccc34)c2[C@H](c2cc(F)ccc2Cl)N1.

What is the InChIKey of 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?

The InChIKey is ZIMDGBXGKIAQSW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24ClFN6O5S2/c28-18-6-5-15(29)11-17(18)21-23-24(33-26(37)22-16-3-1-2-4-19(16)41-34-22)32-25(35(23)13-20(36)31-21)27(38)30-12-14-7-9-42(39,40)10-8-14/h1-6,11,14,21H,7-10,12-13H2,(H,30,38)(H,31,36)(H,33,37)/t21-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 631.11 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166482813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).