2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen

C28H33F2N5O2S — CID 170717575

IUPAC2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen
SMILESO=C1CC[C@H](c2ccc(-c3cn4c(n3)sc3cc(C(=O)NCCCN5CCC(F)CC5)ccc34)c(F)c2)N1.[H][H].[H][H]
InChIInChI=1S/C28H29F2N5O2S.2H2/c29-19-8-12-34(13-9-19)11-1-10-31-27(37)18-3-6-24-25(15-18)38-28-33-23(16-35(24)28)20-4-2-17(14-21(20)30)22-5-7-26(36)32-22;;/h2-4,6,14-16,19,22H,1,5,7-13H2,(H,31,37)(H,32,36);2*1H/t22-;;/m1../s1
InChIKeyTUKQHRRDDHDCAT-GJICFQLNSA-N
MW541.67 g/mol
LogP5.35
Rot. Bonds7

About 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen

2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen (PubChem CID 170717575) has the molecular formula C28H33F2N5O2S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen
PubChem CID170717575
Molecular FormulaC28H33F2N5O2S
Molecular Weight541.67 g/mol
Exact Mass541.23
IUPAC Name2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen
SMILESO=C1CC[C@H](c2ccc(-c3cn4c(n3)sc3cc(C(=O)NCCCN5CCC(F)CC5)ccc34)c(F)c2)N1.[H][H].[H][H]
InChIInChI=1S/C28H29F2N5O2S.2H2/c29-19-8-12-34(13-9-19)11-1-10-31-27(37)18-3-6-24-25(15-18)38-28-33-23(16-35(24)28)20-4-2-17(14-21(20)30)22-5-7-26(36)32-22;;/h2-4,6,14-16,19,22H,1,5,7-13H2,(H,31,37)(H,32,36);2*1H/t22-;;/m1../s1
InChIKeyTUKQHRRDDHDCAT-GJICFQLNSA-N
XLogP5.35
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen?
The IUPAC name of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen (CID 170717575) is 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen.
What is the SMILES notation for 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen?
The canonical SMILES for 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen is O=C1CC[C@H](c2ccc(-c3cn4c(n3)sc3cc(C(=O)NCCCN5CCC(F)CC5)ccc34)c(F)c2)N1.[H][H].[H][H].
What is the InChIKey of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen?
The InChIKey is TUKQHRRDDHDCAT-GJICFQLNSA-N. The full InChI is InChI=1S/C28H29F2N5O2S.2H2/c29-19-8-12-34(13-9-19)11-1-10-31-27(37)18-3-6-24-25(15-18)38-28-33-23(16-35(24)28)20-4-2-17(14-21(20)30)22-5-7-26(36)32-22;;/h2-4,6,14-16,19,22H,1,5,7-13H2,(H,31,37)(H,32,36);2*1H/t22-;;/m1../s1.
What are the key properties of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen?
2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen has a molecular weight of 541.67 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 170717575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).