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

C29H36N4O2S — CID 71521515

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

2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 71521515) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 71521515
• Molecular Formula: C29H36N4O2S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2ccccc2O3)s1
• InChI: InChI=1S/C29H36N4O2S/c1-28(2,3)22-11-9-21(10-12-22)20-33-18-15-29(35-24-8-6-5-7-23(24)33)13-16-32(17-14-29)27-31-19-25(36-27)26(34)30-4/h5-12,19H,13-18,20H2,1-4H3,(H,30,34)
• InChIKey: IAKPFASTWVSRRO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide (CID 71521515) is 2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2ccccc2O3)s1.

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

The InChIKey is IAKPFASTWVSRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-28(2,3)22-11-9-21(10-12-22)20-33-18-15-29(35-24-8-6-5-7-23(24)33)13-16-32(17-14-29)27-31-19-25(36-27)26(34)30-4/h5-12,19H,13-18,20H2,1-4H3,(H,30,34).

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

2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71521515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).