(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C26H23N3O5S — CID 24599414

IUPAC(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H23N3O5S/c30-25(14-7-19-5-12-22(13-6-19)35(31,32)29-15-17-33-18-16-29)27-21-10-8-20(9-11-21)26-28-23-3-1-2-4-24(23)34-26/h1-14H,15-18H2,(H,27,30)/b14-7+
InChIKeyITDJTPZZEPGUNL-VGOFMYFVSA-N
MW489.55 g/mol
LogP4.17
Rot. Bonds6

About (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 24599414) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID24599414
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H23N3O5S/c30-25(14-7-19-5-12-22(13-6-19)35(31,32)29-15-17-33-18-16-29)27-21-10-8-20(9-11-21)26-28-23-3-1-2-4-24(23)34-26/h1-14H,15-18H2,(H,27,30)/b14-7+
InChIKeyITDJTPZZEPGUNL-VGOFMYFVSA-N
XLogP4.17
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828482
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4172683
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 24599414) is (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is ITDJTPZZEPGUNL-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H23N3O5S/c30-25(14-7-19-5-12-22(13-6-19)35(31,32)29-15-17-33-18-16-29)27-21-10-8-20(9-11-21)26-28-23-3-1-2-4-24(23)34-26/h1-14H,15-18H2,(H,27,30)/b14-7+.
What are the key properties of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 489.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 24599414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).