tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate

C35H46N4O4S — CID 50923850

About tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate

tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 50923850) has the molecular formula C35H46N4O4S and a molecular weight of 618.84 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 50923850
• Molecular Formula: C35H46N4O4S
• Molecular Weight: 618.84 g/mol
• Exact Mass: 618.32
• IUPAC Name: tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2ccccc2O3)s1
• InChI: InChI=1S/C35H46N4O4S/c1-33(2,3)26-13-11-25(12-14-26)24-39-22-18-35(42-28-10-8-7-9-27(28)39)16-20-38(21-17-35)32-37-23-29(44-32)31(41)36-19-15-30(40)43-34(4,5)6/h7-14,23H,15-22,24H2,1-6H3,(H,36,41)
• InChIKey: YIKMOKQIOLUIHP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.84
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate (CID 50923850) is tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2ccccc2O3)s1.

What is the InChIKey of tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate?

The InChIKey is YIKMOKQIOLUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4S/c1-33(2,3)26-13-11-25(12-14-26)24-39-22-18-35(42-28-10-8-7-9-27(28)39)16-20-38(21-17-35)32-37-23-29(44-32)31(41)36-19-15-30(40)43-34(4,5)6/h7-14,23H,15-22,24H2,1-6H3,(H,36,41).

What are the key properties of tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate?

tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 618.84 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 50923850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).