4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine

C46H52F2N4O7S2 — CID 158665966

IUPAC4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
SMILESCC(=O)c1ccc(CCCC(=O)NCC(C)(C)c2coc(-c3ccc(F)cc3)n2)s1.CC(=O)c1ccc(CCCC(=O)O)s1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN2O3S.C13H15FN2O.C10H12O3S/c1-15(27)19-12-11-18(30-19)5-4-6-21(28)25-14-23(2,3)20-13-29-22(26-20)16-7-9-17(24)10-8-16;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(11)9-6-5-8(14-9)3-2-4-10(12)13/h7-13H,4-6,14H2,1-3H3,(H,25,28);3-7H,8,15H2,1-2H3;5-6H,2-4H2,1H3,(H,12,13)
InChIKeyIDIWZYKBQUAGIO-UHFFFAOYSA-N
MW875.07 g/mol
LogP10.24
Rot. Bonds17

About 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine

4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine (PubChem CID 158665966) has the molecular formula C46H52F2N4O7S2 and a molecular weight of 875.07 g/mol. Its IUPAC name is 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
PubChem CID158665966
Molecular FormulaC46H52F2N4O7S2
Molecular Weight875.07 g/mol
Exact Mass874.32
IUPAC Name4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
SMILESCC(=O)c1ccc(CCCC(=O)NCC(C)(C)c2coc(-c3ccc(F)cc3)n2)s1.CC(=O)c1ccc(CCCC(=O)O)s1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN2O3S.C13H15FN2O.C10H12O3S/c1-15(27)19-12-11-18(30-19)5-4-6-21(28)25-14-23(2,3)20-13-29-22(26-20)16-7-9-17(24)10-8-16;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(11)9-6-5-8(14-9)3-2-4-10(12)13/h7-13H,4-6,14H2,1-3H3,(H,25,28);3-7H,8,15H2,1-2H3;5-6H,2-4H2,1H3,(H,12,13)
InChIKeyIDIWZYKBQUAGIO-UHFFFAOYSA-N
XLogP10.24
TPSA178.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.07
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-methylpropyl)-4-(5-(2,2,2-trifluoroacetyl)thiophen-2-yl)butanamide
CID 53311817
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)ethyl)-4-(5-(2,2,2-trifluoroacetyl)thiophen-2-yl)butanamide
CID 53311818
N-(4-(Dimethylamino)-2-(2-(4-fluorophenyl)oxazol-4-yl)butyl)-4-(5-(2,2,2-trifluoroacetyl)thiophen-2-yl)butanamide
CID 53311822
N-((4-(2-(4-Fluorophenyl)oxazol-4-yl)-1-methylpiperidin-4-yl)methyl)-4-(5-(2,2,2-trifluoroacetyl)thiophen-2-yl)butanamide
CID 53311904
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-methylpropyl)-3-(4-(2,2,2-trifluoroacetyl)thiophen-2-yl)benzamide
CID 67324598
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-methylpropyl)-3-(5-(2,2,2-trifluoroacetyl)thiophen-3-yl)benzamide
CID 67324769
N-(2-(2-(4-Fluorophenyl)oxazol-4-yl)-2-methylpropyl)-3-(5-(2,2,2-trifluoroacetyl)thiophen-2-yl)benzamide
CID 67325478
4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide
CID 71127819
4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]butanamide
CID 71127822
4-(5-acetylthiophen-2-yl)-N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]butanamide
CID 71127828
4-(5-acetylthiophen-2-yl)-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide
CID 71127830
3-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide
CID 71289094

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
The IUPAC name of 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine (CID 158665966) is 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
The canonical SMILES for 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine is CC(=O)c1ccc(CCCC(=O)NCC(C)(C)c2coc(-c3ccc(F)cc3)n2)s1.CC(=O)c1ccc(CCCC(=O)O)s1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
The InChIKey is IDIWZYKBQUAGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S.C13H15FN2O.C10H12O3S/c1-15(27)19-12-11-18(30-19)5-4-6-21(28)25-14-23(2,3)20-13-29-22(26-20)16-7-9-17(24)10-8-16;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-7(11)9-6-5-8(14-9)3-2-4-10(12)13/h7-13H,4-6,14H2,1-3H3,(H,25,28);3-7H,8,15H2,1-2H3;5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine has a molecular weight of 875.07 g/mol, XLogP of 10.24, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetylthiophen-2-yl)butanoic acid;4-(5-acetylthiophen-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]butanamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 158665966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).