N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide

C18H16F7N3O3S2 — CID 98185159

IUPACN-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESO=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F7N3O3S2/c19-16(20,17(21,22)23)18(24,25)33-11-4-2-1-3-10(11)26-13(29)9-12-14(30)27-15(32-12)28-5-7-31-8-6-28/h1-4,12H,5-9H2,(H,26,29)/t12-/m0/s1
InChIKeyBEVMUMQMJHAOAL-LBPRGKRZSA-N
MW519.46 g/mol
LogP4.23
Rot. Bonds6

About N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide

N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 98185159) has the molecular formula C18H16F7N3O3S2 and a molecular weight of 519.46 g/mol. Its IUPAC name is N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide
PubChem CID98185159
Molecular FormulaC18H16F7N3O3S2
Molecular Weight519.46 g/mol
Exact Mass519.05
IUPAC NameN-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESO=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F7N3O3S2/c19-16(20,17(21,22)23)18(24,25)33-11-4-2-1-3-10(11)26-13(29)9-12-14(30)27-15(32-12)28-5-7-31-8-6-28/h1-4,12H,5-9H2,(H,26,29)/t12-/m0/s1
InChIKeyBEVMUMQMJHAOAL-LBPRGKRZSA-N
XLogP4.23
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-[(5R)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide
CID 8002047
2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 9005738
N-[4-(difluoromethoxy)phenyl]-2-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl)acetamide
CID 42650249
N-naphthalen-1-yl-2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 30097441
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide
CID 9005741
N-(2-methylsulfanylphenyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55528966
N-(2-methoxyphenyl)-2-[(5R)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 8969066
N-(3-chloro-2-methylphenyl)-2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 30097416
N-(3-chloro-2-methylphenyl)-2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 30097413
N-naphthalen-2-yl-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 24587710
N-[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 55984821
2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9398924

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide (CID 98185159) is N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide is O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide?
The InChIKey is BEVMUMQMJHAOAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F7N3O3S2/c19-16(20,17(21,22)23)18(24,25)33-11-4-2-1-3-10(11)26-13(29)9-12-14(30)27-15(32-12)28-5-7-31-8-6-28/h1-4,12H,5-9H2,(H,26,29)/t12-/m0/s1.
What are the key properties of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide?
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 519.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[(5S)-2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 98185159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).