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

C28H37N3O5 — CID 23778063

IUPAC(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@]1(C(=O)NNCCCCC)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1
InChIInChI=1S/C28H37N3O5/c1-4-6-7-17-29-31-27(33)28(16-5-2)25(22-10-8-11-24(20-22)34-3)36-26(30-28)21-12-14-23(15-13-21)35-19-9-18-32/h5,8,10-15,20,25,29,32H,2,4,6-7,9,16-19H2,1,3H3,(H,31,33)/t25-,28-/m0/s1
InChIKeyPLVJFXFXGFBFBP-LSYYVWMOSA-N
MW495.62 g/mol
LogP4.10
Rot. Bonds15

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23778063) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23778063
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@]1(C(=O)NNCCCCC)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1
InChIInChI=1S/C28H37N3O5/c1-4-6-7-17-29-31-27(33)28(16-5-2)25(22-10-8-11-24(20-22)34-3)36-26(30-28)21-12-14-23(15-13-21)35-19-9-18-32/h5,8,10-15,20,25,29,32H,2,4,6-7,9,16-19H2,1,3H3,(H,31,33)/t25-,28-/m0/s1
InChIKeyPLVJFXFXGFBFBP-LSYYVWMOSA-N
XLogP4.10
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
CID 23947476
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23778064
(4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863443
(4R,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947477
(4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
CID 23836131
(4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23891912
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23891170
(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975803
(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835310
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806412
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975321
(4S,5S)-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23864236

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23778063) is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCCCCC)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1.
What is the InChIKey of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is PLVJFXFXGFBFBP-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-4-6-7-17-29-31-27(33)28(16-5-2)25(22-10-8-11-24(20-22)34-3)36-26(30-28)21-12-14-23(15-13-21)35-19-9-18-32/h5,8,10-15,20,25,29,32H,2,4,6-7,9,16-19H2,1,3H3,(H,31,33)/t25-,28-/m0/s1.
What are the key properties of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 495.62 g/mol, XLogP of 4.10, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-pentyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23778063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).