2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide

C25H30N5O2S+ — CID 87331254

IUPAC2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CC1=C[N+]2=CCSC2=N1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H29N5O2S/c1-2-20(31)11-7-4-8-12-21(24-26-16-22(29-24)18-9-5-3-6-10-18)28-23(32)15-19-17-30-13-14-33-25(30)27-19/h3,5-6,9-10,13,16-17,21H,2,4,7-8,11-12,14-15H2,1H3,(H-,26,28,29,32)/p+1/t21-/m0/s1
InChIKeyHFXLQFJHBDKZHJ-NRFANRHFSA-O
MW464.62 g/mol
LogP4.59
Rot. Bonds12

About 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide

2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide (PubChem CID 87331254) has the molecular formula C25H30N5O2S+ and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide.

Molecular Properties

Compound Name2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
PubChem CID87331254
Molecular FormulaC25H30N5O2S+
Molecular Weight464.62 g/mol
Exact Mass464.21
IUPAC Name2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CC1=C[N+]2=CCSC2=N1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H29N5O2S/c1-2-20(31)11-7-4-8-12-21(24-26-16-22(29-24)18-9-5-3-6-10-18)28-23(32)15-19-17-30-13-14-33-25(30)27-19/h3,5-6,9-10,13,16-17,21H,2,4,7-8,11-12,14-15H2,1H3,(H-,26,28,29,32)/p+1/t21-/m0/s1
InChIKeyHFXLQFJHBDKZHJ-NRFANRHFSA-O
XLogP4.59
TPSA90.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide?
The IUPAC name of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide (CID 87331254) is 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide.
What is the SMILES notation for 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide?
The canonical SMILES for 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide is CCC(=O)CCCCC[C@H](NC(=O)CC1=C[N+]2=CCSC2=N1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide?
The InChIKey is HFXLQFJHBDKZHJ-NRFANRHFSA-O. The full InChI is InChI=1S/C25H29N5O2S/c1-2-20(31)11-7-4-8-12-21(24-26-16-22(29-24)18-9-5-3-6-10-18)28-23(32)15-19-17-30-13-14-33-25(30)27-19/h3,5-6,9-10,13,16-17,21H,2,4,7-8,11-12,14-15H2,1H3,(H-,26,28,29,32)/p+1/t21-/m0/s1.
What are the key properties of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide?
2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide has a molecular weight of 464.62 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide is sourced from PubChem (CID 87331254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).