N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide

C21H31N5O2S2 — CID 164531382

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide (PubChem CID 164531382) has the molecular formula C21H31N5O2S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide
• PubChem CID: 164531382
• Molecular Formula: C21H31N5O2S2
• Molecular Weight: 449.65 g/mol
• Exact Mass: 449.19
• IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide
• SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(C4CCNC4)CC3)s2)o1
• InChI: InChI=1S/C21H31N5O2S2/c1-21(2,3)16-11-23-17(28-16)13-29-18-12-24-20(30-18)25-19(27)14-5-8-26(9-6-14)15-4-7-22-10-15/h11-12,14-15,22H,4-10,13H2,1-3H3,(H,24,25,27)
• InChIKey: VFMMKVZDRXMPIA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyrrolidin-3-ylpiperidine-4-carboxamide?

The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide (CID 164531382) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide.

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

The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(C4CCNC4)CC3)s2)o1.

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

The InChIKey is VFMMKVZDRXMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S2/c1-21(2,3)16-11-23-17(28-16)13-29-18-12-24-20(30-18)25-19(27)14-5-8-26(9-6-14)15-4-7-22-10-15/h11-12,14-15,22H,4-10,13H2,1-3H3,(H,24,25,27).

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

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide has a molecular weight of 449.65 g/mol, XLogP of 3.73, 6 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-pyrrolidin-3-ylpiperidine-4-carboxamide is sourced from PubChem (CID 164531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).