tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate

C28H41N5O3S — CID 132780816

About tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 132780816) has the molecular formula C28H41N5O3S and a molecular weight of 527.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 132780816
• Molecular Formula: C28H41N5O3S
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.29
• IUPAC Name: tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
• SMILES: CCCCc1cnc(Nc2cccc(C3CCN(C(=O)C4(C)CCCN4C(=O)OC(C)(C)C)CC3)n2)s1
• InChI: InChI=1S/C28H41N5O3S/c1-6-7-10-21-19-29-25(37-21)31-23-12-8-11-22(30-23)20-13-17-32(18-14-20)24(34)28(5)15-9-16-33(28)26(35)36-27(2,3)4/h8,11-12,19-20H,6-7,9-10,13-18H2,1-5H3,(H,29,30,31)
• InChIKey: SVOQKPIADMBRIL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate (CID 132780816) is tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate is CCCCc1cnc(Nc2cccc(C3CCN(C(=O)C4(C)CCCN4C(=O)OC(C)(C)C)CC3)n2)s1.

What is the InChIKey of tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

The InChIKey is SVOQKPIADMBRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O3S/c1-6-7-10-21-19-29-25(37-21)31-23-12-8-11-22(30-23)20-13-17-32(18-14-20)24(34)28(5)15-9-16-33(28)26(35)36-27(2,3)4/h8,11-12,19-20H,6-7,9-10,13-18H2,1-5H3,(H,29,30,31).

What are the key properties of tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate?

tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 527.74 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 132780816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).