N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide

C26H33N5O2S2 — CID 137358323

About N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide

N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide (PubChem CID 137358323) has the molecular formula C26H33N5O2S2 and a molecular weight of 511.72 g/mol. Its IUPAC name is N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide
• PubChem CID: 137358323
• Molecular Formula: C26H33N5O2S2
• Molecular Weight: 511.72 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
• InChI: InChI=1S/C26H33N5O2S2/c1-5-22(32)30-18-11-9-17(10-12-18)29-19-7-6-8-20(13-19)31-25-28-15-24(35-25)34-16-23-27-14-21(33-23)26(2,3)4/h5,9-12,14-15,19-20,29H,1,6-8,13,16H2,2-4H3,(H,28,31)(H,30,32)
• InChIKey: KHUWOOWXQFGVBZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 92.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide (CID 137358323) is N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.

What is the InChIKey of N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide?

The InChIKey is KHUWOOWXQFGVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S2/c1-5-22(32)30-18-11-9-17(10-12-18)29-19-7-6-8-20(13-19)31-25-28-15-24(35-25)34-16-23-27-14-21(33-23)26(2,3)4/h5,9-12,14-15,19-20,29H,1,6-8,13,16H2,2-4H3,(H,28,31)(H,30,32).

What are the key properties of N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide?

N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide has a molecular weight of 511.72 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137358323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).