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

C82H86ClF12N11O14S4 — CID 163425251

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

5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride (PubChem CID 163425251) has the molecular formula C82H86ClF12N11O14S4 and a molecular weight of 1841.35 g/mol. Its IUPAC name is 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride
• PubChem CID: 163425251
• Molecular Formula: C82H86ClF12N11O14S4
• Molecular Weight: 1841.35 g/mol
• Exact Mass: 1839.47
• IUPAC Name: 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N(C(=O)C=C)c1ccc(C(=O)OC)cc1C(F)(F)F.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3nc(SCc4ncc(C(C)(C)C)o4)cs3)C2)cc1C(F)(F)F.C=CC(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCNC3)s2)o1.COC(=O)c1ccc(N)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H31F3N4O3S2.C16H24N4OS2.C15H12F3NO4.C11H8F3NO3.C9H8F3NO2.C3H3ClO/c1-5-22(36)33-20-9-8-18(12-19(20)28(29,30)31)26(37)35-10-6-7-17(14-35)11-24-34-25(16-40-24)39-15-23-32-13-21(38-23)27(2,3)4;1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11;1-4-12(20)19(13(21)5-2)11-7-6-9(14(22)23-3)8-10(11)15(16,17)18;1-2-9(16)15-8-4-3-6(10(17)18)5-7(8)11(12,13)14;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,33,36);8-9,11,17H,4-7,10H2,1-3H3,(H,19,20);4-8H,1-2H2,3H3;2-5H,1H2,(H,15,16)(H,17,18);2-4H,13H2,1H3;2H,1H2/t17-;11-;;;;/m01..../s1
• InChIKey: ALXWNWDMFGAIAX-SLAFMADXSA-N
• XLogP: 19.11
• TPSA: 350.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.35
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride (CID 163425251) is 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride.

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

The canonical SMILES for 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C(=O)C=C)c1ccc(C(=O)OC)cc1C(F)(F)F.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3nc(SCc4ncc(C(C)(C)C)o4)cs3)C2)cc1C(F)(F)F.C=CC(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCNC3)s2)o1.COC(=O)c1ccc(N)c(C(F)(F)F)c1.

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

The InChIKey is ALXWNWDMFGAIAX-SLAFMADXSA-N. The full InChI is InChI=1S/C28H31F3N4O3S2.C16H24N4OS2.C15H12F3NO4.C11H8F3NO3.C9H8F3NO2.C3H3ClO/c1-5-22(36)33-20-9-8-18(12-19(20)28(29,30)31)26(37)35-10-6-7-17(14-35)11-24-34-25(16-40-24)39-15-23-32-13-21(38-23)27(2,3)4;1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11;1-4-12(20)19(13(21)5-2)11-7-6-9(14(22)23-3)8-10(11)15(16,17)18;1-2-9(16)15-8-4-3-6(10(17)18)5-7(8)11(12,13)14;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,33,36);8-9,11,17H,4-7,10H2,1-3H3,(H,19,20);4-8H,1-2H2,3H3;2-5H,1H2,(H,15,16)(H,17,18);2-4H,13H2,1H3;2H,1H2/t17-;11-;;;;/m01..../s1.

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

5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride has a molecular weight of 1841.35 g/mol, XLogP of 19.11, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[4-[(3S)-3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]methyl]piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]prop-2-enamide;methyl 4-amino-3-(trifluoromethyl)benzoate;methyl 4-[di(prop-2-enoyl)amino]-3-(trifluoromethyl)benzoate;4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid;prop-2-enoyl chloride is sourced from PubChem (CID 163425251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).