(E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

C24H27N3O3S — CID 108726769

About (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

(E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108726769) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
• PubChem CID: 108726769
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
• SMILES: Cc1ccc2occ(/C=C/C(=O)Nc3nc(C)c(CN4CCC(C)CC4)s3)c(=O)c2c1
• InChI: InChI=1S/C24H27N3O3S/c1-15-8-10-27(11-9-15)13-21-17(3)25-24(31-21)26-22(28)7-5-18-14-30-20-6-4-16(2)12-19(20)23(18)29/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,25,26,28)/b7-5+
• InChIKey: HCDXFSDWTQGUAL-FNORWQNLSA-N
• XLogP: 4.75
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (CID 108726769) is (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3nc(C)c(CN4CCC(C)CC4)s3)c(=O)c2c1.

What is the InChIKey of (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?

The InChIKey is HCDXFSDWTQGUAL-FNORWQNLSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-8-10-27(11-9-15)13-21-17(3)25-24(31-21)26-22(28)7-5-18-14-30-20-6-4-16(2)12-19(20)23(18)29/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,25,26,28)/b7-5+.

What are the key properties of (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?

(E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108726769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).