(4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

C29H36BrN3O5 — CID 23748963

About (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748963) has the molecular formula C29H36BrN3O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748963
• Molecular Formula: C29H36BrN3O5
• Molecular Weight: 586.53 g/mol
• Exact Mass: 585.18
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCC2(O)CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C29H36BrN3O5/c1-2-15-29(27(35)33-31-20-28(36)16-6-3-7-17-28)25(23-9-4-5-10-24(23)30)38-26(32-29)21-11-13-22(14-12-21)37-19-8-18-34/h2,4-5,9-14,25,31,34,36H,1,3,6-8,15-20H2,(H,33,35)/t25-,29-/m0/s1
• InChIKey: RXTWXUCQYNOLSQ-SVEHJYQDSA-N
• XLogP: 4.36
• TPSA: 112.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23748963) is (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCC2(O)CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

What is the InChIKey of (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is RXTWXUCQYNOLSQ-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H36BrN3O5/c1-2-15-29(27(35)33-31-20-28(36)16-6-3-7-17-28)25(23-9-4-5-10-24(23)30)38-26(32-29)21-11-13-22(14-12-21)37-19-8-18-34/h2,4-5,9-14,25,31,34,36H,1,3,6-8,15-20H2,(H,33,35)/t25-,29-/m0/s1.

What are the key properties of (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 586.53 g/mol, XLogP of 4.36, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).