2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C21H22FN5O2S — CID 156798838

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=C/C=C(/F)C1C(=O)N(C(C(=O)Nc2nccs2)c2ncn3c2CCC3)CC1C=C
InChIInChI=1S/C21H22FN5O2S/c1-3-6-14(22)16-13(4-2)11-27(20(16)29)18(19(28)25-21-23-8-10-30-21)17-15-7-5-9-26(15)12-24-17/h3-4,6,8,10,12-13,16,18H,1-2,5,7,9,11H2,(H,23,25,28)/b14-6+
InChIKeyMMGYJNNBSABQQC-MKMNVTDBSA-N
MW427.51 g/mol
LogP3.27
Rot. Bonds7

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156798838) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156798838
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=C/C=C(/F)C1C(=O)N(C(C(=O)Nc2nccs2)c2ncn3c2CCC3)CC1C=C
InChIInChI=1S/C21H22FN5O2S/c1-3-6-14(22)16-13(4-2)11-27(20(16)29)18(19(28)25-21-23-8-10-30-21)17-15-7-5-9-26(15)12-24-17/h3-4,6,8,10,12-13,16,18H,1-2,5,7,9,11H2,(H,23,25,28)/b14-6+
InChIKeyMMGYJNNBSABQQC-MKMNVTDBSA-N
XLogP3.27
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156798838) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is C=C/C=C(/F)C1C(=O)N(C(C(=O)Nc2nccs2)c2ncn3c2CCC3)CC1C=C.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is MMGYJNNBSABQQC-MKMNVTDBSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-3-6-14(22)16-13(4-2)11-27(20(16)29)18(19(28)25-21-23-8-10-30-21)17-15-7-5-9-26(15)12-24-17/h3-4,6,8,10,12-13,16,18H,1-2,5,7,9,11H2,(H,23,25,28)/b14-6+.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 427.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[4-ethenyl-3-[(1E)-1-fluorobuta-1,3-dienyl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156798838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).