3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide

C27H23N3O2S — CID 55630363

IUPAC3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H23N3O2S/c1-3-16-30(27-29-24(18-33-27)20-10-6-4-7-11-20)26(32)22-15-14-19(2)23(17-22)28-25(31)21-12-8-5-9-13-21/h3-15,17-18H,1,16H2,2H3,(H,28,31)
InChIKeyBDDJEBWRUWYITF-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.20
Rot. Bonds7

About 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide

3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide (PubChem CID 55630363) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
PubChem CID55630363
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H23N3O2S/c1-3-16-30(27-29-24(18-33-27)20-10-6-4-7-11-20)26(32)22-15-14-19(2)23(17-22)28-25(31)21-12-8-5-9-13-21/h3-15,17-18H,1,16H2,2H3,(H,28,31)
InChIKeyBDDJEBWRUWYITF-UHFFFAOYSA-N
XLogP6.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide?
The IUPAC name of 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide (CID 55630363) is 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide?
The canonical SMILES for 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide is C=CCN(C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide?
The InChIKey is BDDJEBWRUWYITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-3-16-30(27-29-24(18-33-27)20-10-6-4-7-11-20)26(32)22-15-14-19(2)23(17-22)28-25(31)21-12-8-5-9-13-21/h3-15,17-18H,1,16H2,2H3,(H,28,31).
What are the key properties of 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide?
3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide has a molecular weight of 453.57 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 55630363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).