(E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol

C22H18Cl2N2O3S — CID 71024267

IUPAC(E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol
SMILESO/C=C(\CNCc1ccc(Cl)c(Cl)c1)COc1cccc(-c2noc3ccsc23)c1
InChIInChI=1S/C22H18Cl2N2O3S/c23-18-5-4-14(8-19(18)24)10-25-11-15(12-27)13-28-17-3-1-2-16(9-17)21-22-20(29-26-21)6-7-30-22/h1-9,12,25,27H,10-11,13H2/b15-12+
InChIKeyXFROQFPPOZGMIQ-NTCAYCPXSA-N
MW461.37 g/mol
LogP6.47
Rot. Bonds8

About (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol

(E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol (PubChem CID 71024267) has the molecular formula C22H18Cl2N2O3S and a molecular weight of 461.37 g/mol. Its IUPAC name is (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol.

Molecular Properties

Compound Name(E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol
PubChem CID71024267
Molecular FormulaC22H18Cl2N2O3S
Molecular Weight461.37 g/mol
Exact Mass460.04
IUPAC Name(E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol
SMILESO/C=C(\CNCc1ccc(Cl)c(Cl)c1)COc1cccc(-c2noc3ccsc23)c1
InChIInChI=1S/C22H18Cl2N2O3S/c23-18-5-4-14(8-19(18)24)10-25-11-15(12-27)13-28-17-3-1-2-16(9-17)21-22-20(29-26-21)6-7-30-22/h1-9,12,25,27H,10-11,13H2/b15-12+
InChIKeyXFROQFPPOZGMIQ-NTCAYCPXSA-N
XLogP6.47
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)thieno[2,3-d][1,2]oxazole
CID 14097241
N-(furan-2-ylmethyl)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-1-amine;methanol
CID 142050450
N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine
CID 163896523
4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 91067709
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
CID 58720284
3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol
CID 135456021
(2S)-1-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997084
(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
CID 134308590
N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine
CID 67011114
2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996316
N-(4-chlorophenyl)-2-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 45032525
2-[3-[[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl]phenoxy]acetic acid
CID 167809685

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol?
The IUPAC name of (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol (CID 71024267) is (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol.
What is the SMILES notation for (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol?
The canonical SMILES for (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol is O/C=C(\CNCc1ccc(Cl)c(Cl)c1)COc1cccc(-c2noc3ccsc23)c1.
What is the InChIKey of (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol?
The InChIKey is XFROQFPPOZGMIQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S/c23-18-5-4-14(8-19(18)24)10-25-11-15(12-27)13-28-17-3-1-2-16(9-17)21-22-20(29-26-21)6-7-30-22/h1-9,12,25,27H,10-11,13H2/b15-12+.
What are the key properties of (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol?
(E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol has a molecular weight of 461.37 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol is sourced from PubChem (CID 71024267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).