tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate

C33H46N4O4S — CID 156894572

About tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate

tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate (PubChem CID 156894572) has the molecular formula C33H46N4O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
• PubChem CID: 156894572
• Molecular Formula: C33H46N4O4S
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.32
• IUPAC Name: tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCSCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C33H46N4O4S/c1-32(2,3)24-14-16-26(17-15-24)37(30(39)27-22-42-20-19-36(27)31(40)41-33(4,5)6)28(23-11-10-18-34-21-23)29(38)35-25-12-8-7-9-13-25/h10-11,14-18,21,25,27-28H,7-9,12-13,19-20,22H2,1-6H3,(H,35,38)
• InChIKey: NLAMMIQFQWPVGH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate?

The IUPAC name of tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate (CID 156894572) is tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate?

The canonical SMILES for tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCSCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.

What is the InChIKey of tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate?

The InChIKey is NLAMMIQFQWPVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O4S/c1-32(2,3)24-14-16-26(17-15-24)37(30(39)27-22-42-20-19-36(27)31(40)41-33(4,5)6)28(23-11-10-18-34-21-23)29(38)35-25-12-8-7-9-13-25/h10-11,14-18,21,25,27-28H,7-9,12-13,19-20,22H2,1-6H3,(H,35,38).

What are the key properties of tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate?

tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate has a molecular weight of 594.82 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 156894572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).