2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide

C18H22FN5OS — CID 156516224

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=C(CNC(C(=O)Nc1nccs1)c1ncn2c1CCC2)/C(F)=C\CC
InChIInChI=1S/C18H22FN5OS/c1-3-5-13(19)12(2)10-21-16(17(25)23-18-20-7-9-26-18)15-14-6-4-8-24(14)11-22-15/h5,7,9,11,16,21H,2-4,6,8,10H2,1H3,(H,20,23,25)/b13-5+
InChIKeyQZVQZXPQYXMCDE-WLRTZDKTSA-N
MW375.47 g/mol
LogP3.37
Rot. Bonds8

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156516224) has the molecular formula C18H22FN5OS and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156516224
Molecular FormulaC18H22FN5OS
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=C(CNC(C(=O)Nc1nccs1)c1ncn2c1CCC2)/C(F)=C\CC
InChIInChI=1S/C18H22FN5OS/c1-3-5-13(19)12(2)10-21-16(17(25)23-18-20-7-9-26-18)15-14-6-4-8-24(14)11-22-15/h5,7,9,11,16,21H,2-4,6,8,10H2,1H3,(H,20,23,25)/b13-5+
InChIKeyQZVQZXPQYXMCDE-WLRTZDKTSA-N
XLogP3.37
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide (CID 156516224) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-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-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide is C=C(CNC(C(=O)Nc1nccs1)c1ncn2c1CCC2)/C(F)=C\CC.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is QZVQZXPQYXMCDE-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H22FN5OS/c1-3-5-13(19)12(2)10-21-16(17(25)23-18-20-7-9-26-18)15-14-6-4-8-24(14)11-22-15/h5,7,9,11,16,21H,2-4,6,8,10H2,1H3,(H,20,23,25)/b13-5+.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 375.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 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-[[(E)-3-fluoro-2-methylidenehex-3-enyl]amino]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156516224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).