tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate

C27H33N3O5S — CID 138718753

About tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 138718753) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 138718753
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)c1cc2c(=S)n(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(=O)oc2cc1O
• InChI: InChI=1S/C27H33N3O5S/c1-17(2)20-14-21-23(15-22(20)31)34-26(33)30(24(21)36)19-8-6-18(7-9-19)16-28-10-12-29(13-11-28)25(32)35-27(3,4)5/h6-9,14-15,17,31H,10-13,16H2,1-5H3
• InChIKey: CWDVWTSLWBZVCX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 88.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate (CID 138718753) is tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate is CC(C)c1cc2c(=S)n(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(=O)oc2cc1O.

What is the InChIKey of tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is CWDVWTSLWBZVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-17(2)20-14-21-23(15-22(20)31)34-26(33)30(24(21)36)19-8-6-18(7-9-19)16-28-10-12-29(13-11-28)25(32)35-27(3,4)5/h6-9,14-15,17,31H,10-13,16H2,1-5H3.

What are the key properties of tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(7-hydroxy-2-oxo-6-propan-2-yl-4-sulfanylidene-1,3-benzoxazin-3-yl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138718753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).