tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate

C31H46N4O5S — CID 131954034

About tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate (PubChem CID 131954034) has the molecular formula C31H46N4O5S and a molecular weight of 586.80 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate
• PubChem CID: 131954034
• Molecular Formula: C31H46N4O5S
• Molecular Weight: 586.80 g/mol
• Exact Mass: 586.32
• IUPAC Name: tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate
• SMILES: CCN(c1sc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
• InChI: InChI=1S/C31H46N4O5S/c1-8-35(23-11-15-39-16-12-23)29-21(4)25(28(37)32-18-24-19(2)17-20(3)33-27(24)36)26(41-29)22-9-13-34(14-10-22)30(38)40-31(5,6)7/h17,22-24H,8-16,18H2,1-7H3,(H,32,37)
• InChIKey: TZFZPHRNLUOWJL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate (CID 131954034) is tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate is CCN(c1sc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1.

What is the InChIKey of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate?

The InChIKey is TZFZPHRNLUOWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O5S/c1-8-35(23-11-15-39-16-12-23)29-21(4)25(28(37)32-18-24-19(2)17-20(3)33-27(24)36)26(41-29)22-9-13-34(14-10-22)30(38)40-31(5,6)7/h17,22-24H,8-16,18H2,1-7H3,(H,32,37).

What are the key properties of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate has a molecular weight of 586.80 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 131954034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).