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

C25H32BrN3O4 — CID 23891659

IUPAC(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCCCNNC(=O)[C@]1(Cc2ccccc2Br)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C25H32BrN3O4/c1-2-3-6-14-27-29-24(31)25(17-20-8-4-5-9-22(20)26)18-33-23(28-25)19-10-12-21(13-11-19)32-16-7-15-30/h4-5,8-13,27,30H,2-3,6-7,14-18H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyLCBMEGIDDGRNAB-VWLOTQADSA-N
MW518.45 g/mol
LogP3.78
Rot. Bonds13

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

(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891659) has the molecular formula C25H32BrN3O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23891659
Molecular FormulaC25H32BrN3O4
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Name(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCCCNNC(=O)[C@]1(Cc2ccccc2Br)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C25H32BrN3O4/c1-2-3-6-14-27-29-24(31)25(17-20-8-4-5-9-22(20)26)18-33-23(28-25)19-10-12-21(13-11-19)32-16-7-15-30/h4-5,8-13,27,30H,2-3,6-7,14-18H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyLCBMEGIDDGRNAB-VWLOTQADSA-N
XLogP3.78
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.78
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-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975152
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(4R)-4-[(2-bromophenyl)methyl]-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23864109
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777169
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975692
(4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
CID 23778042
(4R)-4-[(2-bromophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23947831
(4S)-4-[(4-bromophenyl)methyl]-N'-[2-(2-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748072
(4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
CID 23835187
(4R)-4-[(2-bromophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23778051
(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23834965

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide (CID 23891659) is (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide is CCCCCNNC(=O)[C@]1(Cc2ccccc2Br)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is LCBMEGIDDGRNAB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32BrN3O4/c1-2-3-6-14-27-29-24(31)25(17-20-8-4-5-9-22(20)26)18-33-23(28-25)19-10-12-21(13-11-19)32-16-7-15-30/h4-5,8-13,27,30H,2-3,6-7,14-18H2,1H3,(H,29,31)/t25-/m0/s1.
What are the key properties of (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 518.45 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).