[5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid

C26H31BrN2O4S — CID 143937465

About [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid

[5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid (PubChem CID 143937465) has the molecular formula C26H31BrN2O4S and a molecular weight of 547.52 g/mol. Its IUPAC name is [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid
• PubChem CID: 143937465
• Molecular Formula: C26H31BrN2O4S
• Molecular Weight: 547.52 g/mol
• Exact Mass: 546.12
• IUPAC Name: [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid
• SMILES: O=C(O)N(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCBr)s1
• InChI: InChI=1S/C26H31BrN2O4S/c27-15-13-22-11-12-23(34-22)18-29(25(30)31)16-14-21-17-28-24(33-21)26(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17,20,32H,2,5-6,9-10,13-16,18H2,(H,30,31)/t26-/m0/s1
• InChIKey: LRXBIJZPNPSKLE-SANMLTNESA-N
• XLogP: 6.21
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid?

The IUPAC name of [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid (CID 143937465) is [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid.

What is the SMILES notation for [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid?

The canonical SMILES for [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid is O=C(O)N(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCBr)s1.

What is the InChIKey of [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid?

The InChIKey is LRXBIJZPNPSKLE-SANMLTNESA-N. The full InChI is InChI=1S/C26H31BrN2O4S/c27-15-13-22-11-12-23(34-22)18-29(25(30)31)16-14-21-17-28-24(33-21)26(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17,20,32H,2,5-6,9-10,13-16,18H2,(H,30,31)/t26-/m0/s1.

What are the key properties of [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid?

[5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid has a molecular weight of 547.52 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid is sourced from PubChem (CID 143937465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).