2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid

C24H29F3N4O5S2 — CID 171928567

IUPAC2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1sc(C)nc1C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3S2.C2HF3O2/c1-15(27)10-6-4-9-13-19(26-31(28,29)22-16(2)24-17(3)30-22)21-23-14-20(25-21)18-11-7-5-8-12-18;3-2(4,5)1(6)7/h5,7-8,11-12,14,19,26H,4,6,9-10,13H2,1-3H3,(H,23,25);(H,6,7)/t19-;/m0./s1
InChIKeyXAGQRENFIVZEGO-FYZYNONXSA-N
MW574.65 g/mol
LogP5.34
Rot. Bonds11

About 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid

2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171928567) has the molecular formula C24H29F3N4O5S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171928567
Molecular FormulaC24H29F3N4O5S2
Molecular Weight574.65 g/mol
Exact Mass574.15
IUPAC Name2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1sc(C)nc1C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O3S2.C2HF3O2/c1-15(27)10-6-4-9-13-19(26-31(28,29)22-16(2)24-17(3)30-22)21-23-14-20(25-21)18-11-7-5-8-12-18;3-2(4,5)1(6)7/h5,7-8,11-12,14,19,26H,4,6,9-10,13H2,1-3H3,(H,23,25);(H,6,7)/t19-;/m0./s1
InChIKeyXAGQRENFIVZEGO-FYZYNONXSA-N
XLogP5.34
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid (CID 171928567) is 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid is CC(=O)CCCCC[C@H](NS(=O)(=O)c1sc(C)nc1C)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is XAGQRENFIVZEGO-FYZYNONXSA-N. The full InChI is InChI=1S/C22H28N4O3S2.C2HF3O2/c1-15(27)10-6-4-9-13-19(26-31(28,29)22-16(2)24-17(3)30-22)21-23-14-20(25-21)18-11-7-5-8-12-18;3-2(4,5)1(6)7/h5,7-8,11-12,14,19,26H,4,6,9-10,13H2,1-3H3,(H,23,25);(H,6,7)/t19-;/m0./s1.
What are the key properties of 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid?
2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.65 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).