N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C₇₈H₉₈F₃N₁₅O₈S₄ — CID 159727570

About N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 159727570) has the molecular formula C₇₈H₉₈F₃N₁₅O₈S₄ and a molecular weight of 1559.00 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 159727570
• Molecular Formula: C₇₈H₉₈F₃N₁₅O₈S₄
• Molecular Weight: 1559.00 g/mol
• Exact Mass: 1557.66
• IUPAC Name: N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(N(C)C4CCC(O)CC4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(N(C)Cc4cccc(C(F)(F)F)c4)s3)C2)cc1
• InChI: InChI=1S/C27H28F3N5O2S.C26H37N5O3S2.C25H33N5O3S/c1-3-23(36)32-21-11-9-19(10-12-21)25(37)35-13-5-8-22(17-35)33-26-31-15-24(38-26)34(2)16-18-6-4-7-20(14-18)27(28,29)30;1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4;1-3-22(32)27-18-8-6-17(7-9-18)24(33)30-14-4-5-19(16-30)28-25-26-15-23(34-25)29(2)20-10-12-21(31)13-11-20/h3-4,6-7,9-12,14-15,22H,1,5,8,13,16-17H2,2H3,(H,31,33)(H,32,36);5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32);3,6-9,15,19-21,31H,1,4-5,10-14,16H2,2H3,(H,26,28)(H,27,32)/t22-;17?,18?,19-;19-,20?,21?/m111/s1
• InChIKey: NAVDNTVQDVVKTR-FKBHQZRQSA-N
• XLogP: 14.35
• TPSA: 275.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.00
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 159727570) is N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(N(C)C4CCC(O)CC4)s3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(N(C)Cc4cccc(C(F)(F)F)c4)s3)C2)cc1.

What is the InChIKey of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is NAVDNTVQDVVKTR-FKBHQZRQSA-N. The full InChI is InChI=1S/C27H28F3N5O2S.C26H37N5O3S2.C25H33N5O3S/c1-3-23(36)32-21-11-9-19(10-12-21)25(37)35-13-5-8-22(17-35)33-26-31-15-24(38-26)34(2)16-18-6-4-7-20(14-18)27(28,29)30;1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4;1-3-22(32)27-18-8-6-17(7-9-18)24(33)30-14-4-5-19(16-30)28-25-26-15-23(34-25)29(2)20-10-12-21(31)13-11-20/h3-4,6-7,9-12,14-15,22H,1,5,8,13,16-17H2,2H3,(H,31,33)(H,32,36);5,13-14,17-19H,1,6-12,15-16H2,2-4H3,(H,28,30)(H,29,32);3,6-9,15,19-21,31H,1,4-5,10-14,16H2,2H3,(H,26,28)(H,27,32)/t22-;17?,18?,19-;19-,20?,21?/m111/s1.

What are the key properties of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 1559.00 g/mol, XLogP of 14.35, 23 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[(4-hydroxycyclohexyl)-methylamino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[(3R)-3-[[5-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159727570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159727570 — identifiers, structure, computed properties (public domain)

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