(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

C20H28N2O6 — CID 23975343

IUPAC(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@]1(C(=O)NCC(OC)OC)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C20H28N2O6/c1-4-10-20(19(24)21-13-17(25-2)26-3)14-28-18(22-20)15-6-8-16(9-7-15)27-12-5-11-23/h4,6-9,17,23H,1,5,10-14H2,2-3H3,(H,21,24)/t20-/m1/s1
InChIKeyDDTPITOQHHXNLO-HXUWFJFHSA-N
MW392.45 g/mol
LogP1.27
Rot. Bonds12

About (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975343) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23975343
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@]1(C(=O)NCC(OC)OC)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C20H28N2O6/c1-4-10-20(19(24)21-13-17(25-2)26-3)14-28-18(22-20)15-6-8-16(9-7-15)27-12-5-11-23/h4,6-9,17,23H,1,5,10-14H2,2-3H3,(H,21,24)/t20-/m1/s1
InChIKeyDDTPITOQHHXNLO-HXUWFJFHSA-N
XLogP1.27
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748784
[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23777631
(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947075
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975684
(4R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
CID 23891343
(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
CID 23778151
(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
CID 23864108
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N,5-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947268
(4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835193
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23891336

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23975343) is (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@]1(C(=O)NCC(OC)OC)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is DDTPITOQHHXNLO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-4-10-20(19(24)21-13-17(25-2)26-3)14-28-18(22-20)15-6-8-16(9-7-15)27-12-5-11-23/h4,6-9,17,23H,1,5,10-14H2,2-3H3,(H,21,24)/t20-/m1/s1.
What are the key properties of (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 392.45 g/mol, XLogP of 1.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).