1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one

C27H33N5O4S3 — CID 137358312

About 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 137358312) has the molecular formula C27H33N5O4S3 and a molecular weight of 587.79 g/mol. Its IUPAC name is 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one
• PubChem CID: 137358312
• Molecular Formula: C27H33N5O4S3
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.17
• IUPAC Name: 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC(Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)C3)ccc21
• InChI: InChI=1S/C27H33N5O4S3/c1-5-24(33)32-12-10-18-13-20(8-9-21(18)32)39(34,35)31-11-6-7-19(16-31)30-26-29-15-25(38-26)37-17-23-28-14-22(36-23)27(2,3)4/h5,8-9,13-15,19H,1,6-7,10-12,16-17H2,2-4H3,(H,29,30)
• InChIKey: ZQNYFQLNCVPOKT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 137358312) is 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC(Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)C3)ccc21.

What is the InChIKey of 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The InChIKey is ZQNYFQLNCVPOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S3/c1-5-24(33)32-12-10-18-13-20(8-9-21(18)32)39(34,35)31-11-6-7-19(16-31)30-26-29-15-25(38-26)37-17-23-28-14-22(36-23)27(2,3)4/h5,8-9,13-15,19H,1,6-7,10-12,16-17H2,2-4H3,(H,29,30).

What are the key properties of 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one?

1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 587.79 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137358312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).