N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide

C27H31N5O4S2 — CID 137358146

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide (PubChem CID 137358146) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide
• PubChem CID: 137358146
• Molecular Formula: C27H31N5O4S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.18
• IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
• InChI: InChI=1S/C27H31N5O4S2/c1-5-21(33)30-19-10-8-17(9-11-19)25(35)32-12-6-7-18(15-32)24(34)31-26-29-14-23(38-26)37-16-22-28-13-20(36-22)27(2,3)4/h5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,30,33)(H,29,31,34)
• InChIKey: HTFBNTYFTGIOEK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.34
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-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?

The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide (CID 137358146) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?

The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.

What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?

The InChIKey is HTFBNTYFTGIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-5-21(33)30-19-10-8-17(9-11-19)25(35)32-12-6-7-18(15-32)24(34)31-26-29-14-23(38-26)37-16-22-28-13-20(36-22)27(2,3)4/h5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,30,33)(H,29,31,34).

What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide?

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[4-(prop-2-enoylamino)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 137358146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).