(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide

C23H29N3O4 — CID 23947069

IUPAC(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCNNC(=O)[C@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H29N3O4/c1-2-13-24-26-22(28)23(16-18-7-4-3-5-8-18)17-30-21(25-23)19-9-11-20(12-10-19)29-15-6-14-27/h3-5,7-12,24,27H,2,6,13-17H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyBNMBFKMNQRNPHA-QHCPKHFHSA-N
MW411.50 g/mol
LogP2.24
Rot. Bonds11

About (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide

(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947069) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23947069
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCNNC(=O)[C@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H29N3O4/c1-2-13-24-26-22(28)23(16-18-7-4-3-5-8-18)17-30-21(25-23)19-9-11-20(12-10-19)29-15-6-14-27/h3-5,7-12,24,27H,2,6,13-17H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyBNMBFKMNQRNPHA-QHCPKHFHSA-N
XLogP2.24
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23834965
(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777169
(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23891659
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975692
(4S)-4-[(4-bromophenyl)methyl]-N'-[2-(2-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748072
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777828
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975684
(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975152
(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
CID 23864108

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide (CID 23947069) is (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide is CCCNNC(=O)[C@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is BNMBFKMNQRNPHA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-2-13-24-26-22(28)23(16-18-7-4-3-5-8-18)17-30-21(25-23)19-9-11-20(12-10-19)29-15-6-14-27/h3-5,7-12,24,27H,2,6,13-17H2,1H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide?
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 411.50 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).