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

C23H26ClN3O4 — CID 23947075

IUPAC(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@@]1(C(=O)NNCc2ccccc2Cl)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H26ClN3O4/c1-2-12-23(22(29)27-25-15-18-6-3-4-7-20(18)24)16-31-21(26-23)17-8-10-19(11-9-17)30-14-5-13-28/h2-4,6-11,25,28H,1,5,12-16H2,(H,27,29)/t23-/m0/s1
InChIKeyWJNZNZCKAFSOFP-QHCPKHFHSA-N
MW443.93 g/mol
LogP3.01
Rot. Bonds11

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

(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947075) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23947075
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@@]1(C(=O)NNCc2ccccc2Cl)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H26ClN3O4/c1-2-12-23(22(29)27-25-15-18-6-3-4-7-20(18)24)16-31-21(26-23)17-8-10-19(11-9-17)30-14-5-13-28/h2-4,6-11,25,28H,1,5,12-16H2,(H,27,29)/t23-/m0/s1
InChIKeyWJNZNZCKAFSOFP-QHCPKHFHSA-N
XLogP3.01
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23777170
(4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748784
(4S)-4-[(4-bromophenyl)methyl]-N'-[2-(2-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748072
(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23975343
[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23777631
(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23806269
(4S,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23806919
(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
(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23891649
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069

Frequently Asked Questions

What is the IUPAC name of (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23947075) is (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@@]1(C(=O)NNCc2ccccc2Cl)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is WJNZNZCKAFSOFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-2-12-23(22(29)27-25-15-18-6-3-4-7-20(18)24)16-31-21(26-23)17-8-10-19(11-9-17)30-14-5-13-28/h2-4,6-11,25,28H,1,5,12-16H2,(H,27,29)/t23-/m0/s1.
What are the key properties of (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 443.93 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).