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

C28H31N3O5 — CID 23975321

IUPAC(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1
InChIInChI=1S/C28H31N3O5/c1-29-31-27(33)28(19-20-8-4-3-5-9-20)25(22-10-6-11-24(18-22)34-2)36-26(30-28)21-12-14-23(15-13-21)35-17-7-16-32/h3-6,8-15,18,25,29,32H,7,16-17,19H2,1-2H3,(H,31,33)/t25-,28-/m0/s1
InChIKeyFMVOOYSLJMJLEA-LSYYVWMOSA-N
MW489.57 g/mol
LogP3.21
Rot. Bonds11

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

(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975321) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23975321
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1
InChIInChI=1S/C28H31N3O5/c1-29-31-27(33)28(19-20-8-4-3-5-9-20)25(22-10-6-11-24(18-22)34-2)36-26(30-28)21-12-14-23(15-13-21)35-17-7-16-32/h3-6,8-15,18,25,29,32H,7,16-17,19H2,1-2H3,(H,31,33)/t25-,28-/m0/s1
InChIKeyFMVOOYSLJMJLEA-LSYYVWMOSA-N
XLogP3.21
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide
CID 23920271
(4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23976218
(4S,5S)-4-benzyl-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23947240
(4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23919999
(4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23807440
(4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23864421
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid
CID 23778364
(4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23864424
(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23947264
(4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23947220
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806957
(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23975309

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (CID 23975321) is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is CNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1.
What is the InChIKey of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is FMVOOYSLJMJLEA-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-29-31-27(33)28(19-20-8-4-3-5-9-20)25(22-10-6-11-24(18-22)34-2)36-26(30-28)21-12-14-23(15-13-21)35-17-7-16-32/h3-6,8-15,18,25,29,32H,7,16-17,19H2,1-2H3,(H,31,33)/t25-,28-/m0/s1.
What are the key properties of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 489.57 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).