4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile

C34H36N4OS — CID 50924132

About 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile

4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile (PubChem CID 50924132) has the molecular formula C34H36N4OS and a molecular weight of 548.76 g/mol. Its IUPAC name is 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile
• PubChem CID: 50924132
• Molecular Formula: C34H36N4OS
• Molecular Weight: 548.76 g/mol
• Exact Mass: 548.26
• IUPAC Name: 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile
• SMILES: CC(C)(C)c1ccc(CN2CCC3(CCN(c4ncc(-c5ccc(C#N)cc5)s4)CC3)Oc3ccccc32)cc1
• InChI: InChI=1S/C34H36N4OS/c1-33(2,3)28-14-10-26(11-15-28)24-38-21-18-34(39-30-7-5-4-6-29(30)38)16-19-37(20-17-34)32-36-23-31(40-32)27-12-8-25(22-35)9-13-27/h4-15,23H,16-21,24H2,1-3H3
• InChIKey: JHKXXZYUJGXRFH-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 52.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.76
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile?

The IUPAC name of 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile (CID 50924132) is 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile?

The canonical SMILES for 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile is CC(C)(C)c1ccc(CN2CCC3(CCN(c4ncc(-c5ccc(C#N)cc5)s4)CC3)Oc3ccccc32)cc1.

What is the InChIKey of 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile?

The InChIKey is JHKXXZYUJGXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4OS/c1-33(2,3)28-14-10-26(11-15-28)24-38-21-18-34(39-30-7-5-4-6-29(30)38)16-19-37(20-17-34)32-36-23-31(40-32)27-12-8-25(22-35)9-13-27/h4-15,23H,16-21,24H2,1-3H3.

What are the key properties of 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile?

4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile has a molecular weight of 548.76 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile is sourced from PubChem (CID 50924132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).