N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C27H23N3O4S — CID 1047012

IUPACN-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCOCC1)=C(\Sc1nc2ccccc2o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N3O4S/c31-25(20-11-5-2-6-12-20)29-23(26(32)30-15-17-33-18-16-30)24(19-9-3-1-4-10-19)35-27-28-21-13-7-8-14-22(21)34-27/h1-14H,15-18H2,(H,29,31)/b24-23-
InChIKeyFYUSYAZIQBLKLF-VHXPQNKSSA-N
MW485.57 g/mol
LogP4.58
Rot. Bonds6

About N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 1047012) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID1047012
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC NameN-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCOCC1)=C(\Sc1nc2ccccc2o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N3O4S/c31-25(20-11-5-2-6-12-20)29-23(26(32)30-15-17-33-18-16-30)24(19-9-3-1-4-10-19)35-27-28-21-13-7-8-14-22(21)34-27/h1-14H,15-18H2,(H,29,31)/b24-23-
InChIKeyFYUSYAZIQBLKLF-VHXPQNKSSA-N
XLogP4.58
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

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S-(1,3-benzoxazol-2-yl) benzenecarbothioate
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[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
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CID 6531421
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CID 70435645
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CID 24632142
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CID 19057172
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 1047012) is N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(N/C(C(=O)N1CCOCC1)=C(\Sc1nc2ccccc2o1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is FYUSYAZIQBLKLF-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H23N3O4S/c31-25(20-11-5-2-6-12-20)29-23(26(32)30-15-17-33-18-16-30)24(19-9-3-1-4-10-19)35-27-28-21-13-7-8-14-22(21)34-27/h1-14H,15-18H2,(H,29,31)/b24-23-.
What are the key properties of N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 485.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1047012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).