N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide

C23H32N4O2S — CID 42768503

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide (PubChem CID 42768503) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide
• PubChem CID: 42768503
• Molecular Formula: C23H32N4O2S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.22
• IUPAC Name: N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide
• SMILES: C=CCN(CC(=O)Nc1nc(C)c(C)s1)C(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C23H32N4O2S/c1-8-12-27(13-20(28)25-22-24-16(6)17(7)30-22)23(29)26-21-18(14(2)3)10-9-11-19(21)15(4)5/h8-11,14-15H,1,12-13H2,2-7H3,(H,26,29)(H,24,25,28)
• InChIKey: IVYYYJSGVSTICF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide?

The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide (CID 42768503) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)Nc1nc(C)c(C)s1)C(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide?

The InChIKey is IVYYYJSGVSTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-8-12-27(13-20(28)25-22-24-16(6)17(7)30-22)23(29)26-21-18(14(2)3)10-9-11-19(21)15(4)5/h8-11,14-15H,1,12-13H2,2-7H3,(H,26,29)(H,24,25,28).

What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide?

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide has a molecular weight of 428.60 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 42768503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).