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

C25H31N7O3S — CID 137358303

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

N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 137358303) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 137358303
• Molecular Formula: C25H31N7O3S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C(=O)N2CCCC(Nn3ncc(SCc4ncc(C(C)(C)C)o4)n3)C2)c1
• InChI: InChI=1S/C25H31N7O3S/c1-5-21(33)28-18-9-6-8-17(12-18)24(34)31-11-7-10-19(15-31)29-32-27-14-23(30-32)36-16-22-26-13-20(35-22)25(2,3)4/h5-6,8-9,12-14,19,29H,1,7,10-11,15-16H2,2-4H3,(H,28,33)
• InChIKey: QNJYIHYVIGGMGX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 137358303) is N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCCC(Nn3ncc(SCc4ncc(C(C)(C)C)o4)n3)C2)c1.

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

The InChIKey is QNJYIHYVIGGMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-5-21(33)28-18-9-6-8-17(12-18)24(34)31-11-7-10-19(15-31)29-32-27-14-23(30-32)36-16-22-26-13-20(35-22)25(2,3)4/h5-6,8-9,12-14,19,29H,1,7,10-11,15-16H2,2-4H3,(H,28,33).

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

N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 509.64 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 137358303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).