N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C80H95ClF3N17O9S5 — CID 163648498

About N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 163648498) has the molecular formula C80H95ClF3N17O9S5 and a molecular weight of 1691.53 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 163648498
• Molecular Formula: C80H95ClF3N17O9S5
• Molecular Weight: 1691.53 g/mol
• Exact Mass: 1689.57
• IUPAC Name: N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNc4cc(C(F)(F)F)c(Cl)cn4)s3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
• InChI: InChI=1S/C28H38N6O4S3.C27H33N5O3S.C25H24ClF3N6O2S/c1-28(2,3)23-16-29-25(38-23)19-39-26-17-30-27(40-26)32-21-8-6-15-34(18-21)41(36,37)22-12-10-20(11-13-22)31-24(35)9-7-14-33(4)5;1-5-23(33)30-19-10-8-18(9-11-19)25(34)32-14-6-7-20(17-32)31-26-29-15-21(36-26)12-13-24-28-16-22(35-24)27(2,3)4;1-2-22(36)33-16-7-5-15(6-8-16)23(37)35-9-3-4-17(14-35)34-24-32-12-18(38-24)11-30-21-10-19(25(27,28)29)20(26)13-31-21/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,30,32)(H,31,35);5,8-11,15-16,20H,1,6-7,12-14,17H2,2-4H3,(H,29,31)(H,30,33);2,5-8,10,12-13,17H,1,3-4,9,11,14H2,(H,30,31)(H,32,34)(H,33,36)/b9-7+;;/t21-;20-;17-/m111/s1
• InChIKey: IKGBAUCDNKVITL-BIADENAKSA-N
• XLogP: 15.76
• TPSA: 320.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1691.53
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 163648498) is N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNc4cc(C(F)(F)F)c(Cl)cn4)s3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.

What is the InChIKey of N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is IKGBAUCDNKVITL-BIADENAKSA-N. The full InChI is InChI=1S/C28H38N6O4S3.C27H33N5O3S.C25H24ClF3N6O2S/c1-28(2,3)23-16-29-25(38-23)19-39-26-17-30-27(40-26)32-21-8-6-15-34(18-21)41(36,37)22-12-10-20(11-13-22)31-24(35)9-7-14-33(4)5;1-5-23(33)30-19-10-8-18(9-11-19)25(34)32-14-6-7-20(17-32)31-26-29-15-21(36-26)12-13-24-28-16-22(35-24)27(2,3)4;1-2-22(36)33-16-7-5-15(6-8-16)23(37)35-9-3-4-17(14-35)34-24-32-12-18(38-24)11-30-21-10-19(25(27,28)29)20(26)13-31-21/h7,9-13,16-17,21H,6,8,14-15,18-19H2,1-5H3,(H,30,32)(H,31,35);5,8-11,15-16,20H,1,6-7,12-14,17H2,2-4H3,(H,29,31)(H,30,33);2,5-8,10,12-13,17H,1,3-4,9,11,14H2,(H,30,31)(H,32,34)(H,33,36)/b9-7+;;/t21-;20-;17-/m111/s1.

What are the key properties of N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 1691.53 g/mol, XLogP of 15.76, 27 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;(E)-N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(3R)-3-[[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163648498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).