N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride

C78H85ClF8N10O13S4 — CID 159874685

About N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride

N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride (PubChem CID 159874685) has the molecular formula C78H85ClF8N10O13S4 and a molecular weight of 1686.30 g/mol. Its IUPAC name is N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride
• PubChem CID: 159874685
• Molecular Formula: C78H85ClF8N10O13S4
• Molecular Weight: 1686.30 g/mol
• Exact Mass: 1684.47
• IUPAC Name: N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3nc(SCc4ncc(C(C)(C)C)o4)cs3)C2)cc1F.C=CC(=O)Nc1ccc(C(=O)O)cc1F.C=CC(=O)Nc1ccc(C(=O)OC)cc1C(F)(F)F.CC(C)(C)c1cnc(CSc2ccc(N[C@@H]3CCCNC3)s2)o1.COC(=O)c1ccc(N)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H31FN4O3S2.C17H25N3OS2.C12H10F3NO3.C10H8FNO3.C9H8F3NO2.C3H3ClO/c1-5-22(33)30-20-9-8-18(12-19(20)28)26(34)32-10-6-7-17(14-32)11-24-31-25(16-37-24)36-15-23-29-13-21(35-23)27(2,3)4;1-17(2,3)13-10-19-14(21-13)11-22-16-7-6-15(23-16)20-12-5-4-8-18-9-12;1-3-10(17)16-9-5-4-7(11(18)19-2)6-8(9)12(13,14)15;1-2-9(13)12-8-4-3-6(10(14)15)5-7(8)11;1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12;1-2-3(4)5/h5,8-9,12-13,16-17H,1,6-7,10-11,14-15H2,2-4H3,(H,30,33);6-7,10,12,18,20H,4-5,8-9,11H2,1-3H3;3-6H,1H2,2H3,(H,16,17);2-5H,1H2,(H,12,13)(H,14,15);2-4H,13H2,1H3;2H,1H2/t17-;12-;;;;/m01..../s1
• InChIKey: NSTFMOBYSAGSNZ-RJLPHUSPSA-N
• XLogP: 17.85
• TPSA: 329.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1686.30
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride?

The IUPAC name of N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride (CID 159874685) is N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride.

What is the SMILES notation for N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride?

The canonical SMILES for N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3nc(SCc4ncc(C(C)(C)C)o4)cs3)C2)cc1F.C=CC(=O)Nc1ccc(C(=O)O)cc1F.C=CC(=O)Nc1ccc(C(=O)OC)cc1C(F)(F)F.CC(C)(C)c1cnc(CSc2ccc(N[C@@H]3CCCNC3)s2)o1.COC(=O)c1ccc(N)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride?

The InChIKey is NSTFMOBYSAGSNZ-RJLPHUSPSA-N. The full InChI is InChI=1S/C27H31FN4O3S2.C17H25N3OS2.C12H10F3NO3.C10H8FNO3.C9H8F3NO2.C3H3ClO/c1-5-22(33)30-20-9-8-18(12-19(20)28)26(34)32-10-6-7-17(14-32)11-24-31-25(16-37-24)36-15-23-29-13-21(35-23)27(2,3)4;1-17(2,3)13-10-19-14(21-13)11-22-16-7-6-15(23-16)20-12-5-4-8-18-9-12;1-3-10(17)16-9-5-4-7(11(18)19-2)6-8(9)12(13,14)15;1-2-9(13)12-8-4-3-6(10(14)15)5-7(8)11;1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12;1-2-3(4)5/h5,8-9,12-13,16-17H,1,6-7,10-11,14-15H2,2-4H3,(H,30,33);6-7,10,12,18,20H,4-5,8-9,11H2,1-3H3;3-6H,1H2,2H3,(H,16,17);2-5H,1H2,(H,12,13)(H,14,15);2-4H,13H2,1H3;2H,1H2/t17-;12-;;;;/m01..../s1.

What are the key properties of N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride?

N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride has a molecular weight of 1686.30 g/mol, XLogP of 17.85, 21 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide;(3R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]thiophen-2-yl]piperidin-3-amine;3-fluoro-4-(prop-2-enoylamino)benzoic acid;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoate;prop-2-enoyl chloride is sourced from PubChem (CID 159874685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).