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

C26H29Cl2N3O4 — CID 23748244

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

(4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748244) has the molecular formula C26H29Cl2N3O4 and a molecular weight of 518.44 g/mol. Its IUPAC name is (4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748244
• Molecular Formula: C26H29Cl2N3O4
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.15
• IUPAC Name: (4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H29Cl2N3O4/c1-2-12-26(25(33)31-29-16-17-4-5-17)23(21-11-8-19(27)15-22(21)28)35-24(30-26)18-6-9-20(10-7-18)34-14-3-13-32/h2,6-11,15,17,23,29,32H,1,3-5,12-14,16H2,(H,31,33)/t23-,26-/m0/s1
• InChIKey: QXOWASKIDYQXJQ-OZXSUGGESA-N
• XLogP: 4.62
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23748244) is (4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is QXOWASKIDYQXJQ-OZXSUGGESA-N. The full InChI is InChI=1S/C26H29Cl2N3O4/c1-2-12-26(25(33)31-29-16-17-4-5-17)23(21-11-8-19(27)15-22(21)28)35-24(30-26)18-6-9-20(10-7-18)34-14-3-13-32/h2,6-11,15,17,23,29,32H,1,3-5,12-14,16H2,(H,31,33)/t23-,26-/m0/s1.

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

(4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 518.44 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).