tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C27H37N3O4S — CID 58018820

About tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018820) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018820
• Molecular Formula: C27H37N3O4S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.25
• IUPAC Name: tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CN(C)Cc1c(OCc2cccs2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C27H37N3O4S/c1-27(2,3)33-26(31)30-14-12-19(13-15-30)8-10-23-21-9-11-24(32-18-20-7-6-16-35-20)22(17-29(4)5)25(21)34-28-23/h6-7,9,11,16,19H,8,10,12-15,17-18H2,1-5H3
• InChIKey: WYQXISZZWJMBBK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 68.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018820) is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CN(C)Cc1c(OCc2cccs2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

What is the InChIKey of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is WYQXISZZWJMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-27(2,3)33-26(31)30-14-12-19(13-15-30)8-10-23-21-9-11-24(32-18-20-7-6-16-35-20)22(17-29(4)5)25(21)34-28-23/h6-7,9,11,16,19H,8,10,12-15,17-18H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 499.68 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(thiophen-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).