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

C25H29N5O3S2 — CID 137358229

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

N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 137358229) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 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]pyrrolidine-1-carbonyl]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]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 137358229
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
• InChI: InChI=1S/C25H29N5O3S2/c1-5-20(31)28-17-8-6-16(7-9-17)23(32)30-11-10-18(14-30)29-24-27-13-22(35-24)34-15-21-26-12-19(33-21)25(2,3)4/h5-9,12-13,18H,1,10-11,14-15H2,2-4H3,(H,27,29)(H,28,31)
• InChIKey: DWBSENKAVBVZEJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
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]pyrrolidine-1-carbonyl]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]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 137358229) is N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]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]pyrrolidine-1-carbonyl]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]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC(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]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is DWBSENKAVBVZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-5-20(31)28-17-8-6-16(7-9-17)23(32)30-11-10-18(14-30)29-24-27-13-22(35-24)34-15-21-26-12-19(33-21)25(2,3)4/h5-9,12-13,18H,1,10-11,14-15H2,2-4H3,(H,27,29)(H,28,31).

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]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 511.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 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]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 137358229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).