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

C27H29F3N4O5S3 — CID 171928661

IUPAC5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2csc(C)n2)s1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3S3.C2HF3O2/c1-17(30)9-5-3-8-12-20(25-26-15-21(28-25)19-10-6-4-7-11-19)29-35(31,32)24-14-13-23(34-24)22-16-33-18(2)27-22;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,20,29H,3,5,8-9,12H2,1-2H3,(H,26,28);(H,6,7)/t20-;/m0./s1
InChIKeyYJPJYNKGRQUOHE-BDQAORGHSA-N
MW642.75 g/mol
LogP6.76
Rot. Bonds12

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

5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171928661) has the molecular formula C27H29F3N4O5S3 and a molecular weight of 642.75 g/mol. Its IUPAC name is 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171928661
Molecular FormulaC27H29F3N4O5S3
Molecular Weight642.75 g/mol
Exact Mass642.13
IUPAC Name5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2csc(C)n2)s1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3S3.C2HF3O2/c1-17(30)9-5-3-8-12-20(25-26-15-21(28-25)19-10-6-4-7-11-19)29-35(31,32)24-14-13-23(34-24)22-16-33-18(2)27-22;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,20,29H,3,5,8-9,12H2,1-2H3,(H,26,28);(H,6,7)/t20-;/m0./s1
InChIKeyYJPJYNKGRQUOHE-BDQAORGHSA-N
XLogP6.76
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 171928661) is 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2csc(C)n2)s1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YJPJYNKGRQUOHE-BDQAORGHSA-N. The full InChI is InChI=1S/C25H28N4O3S3.C2HF3O2/c1-17(30)9-5-3-8-12-20(25-26-15-21(28-25)19-10-6-4-7-11-19)29-35(31,32)24-14-13-23(34-24)22-16-33-18(2)27-22;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,20,29H,3,5,8-9,12H2,1-2H3,(H,26,28);(H,6,7)/t20-;/m0./s1.
What are the key properties of 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 642.75 g/mol, XLogP of 6.76, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).