[3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

C23H23N3O4S — CID 108750906

IUPAC[3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2nc(-c3ccccc3)c(CN3CCOCC3)s2)c1
InChIInChI=1S/C23H23N3O4S/c1-16(27)30-19-9-5-8-18(14-19)22(28)25-23-24-21(17-6-3-2-4-7-17)20(31-23)15-26-10-12-29-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,24,25,28)
InChIKeyXIUNYCXYFHJHAM-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.82
Rot. Bonds6

About [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

[3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 108750906) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID108750906
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name[3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2nc(-c3ccccc3)c(CN3CCOCC3)s2)c1
InChIInChI=1S/C23H23N3O4S/c1-16(27)30-19-9-5-8-18(14-19)22(28)25-23-24-21(17-6-3-2-4-7-17)20(31-23)15-26-10-12-29-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,24,25,28)
InChIKeyXIUNYCXYFHJHAM-UHFFFAOYSA-N
XLogP3.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (CID 108750906) is [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2nc(-c3ccccc3)c(CN3CCOCC3)s2)c1.
What is the InChIKey of [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is XIUNYCXYFHJHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16(27)30-19-9-5-8-18(14-19)22(28)25-23-24-21(17-6-3-2-4-7-17)20(31-23)15-26-10-12-29-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,24,25,28).
What are the key properties of [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
[3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 437.52 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108750906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).