1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

C21H28ClN3O4S — CID 91939103

About 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride (PubChem CID 91939103) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
• PubChem CID: 91939103
• Molecular Formula: C21H28ClN3O4S
• Molecular Weight: 453.99 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
• SMILES: COc1cc(C=CC(=O)N2CCN(Cc3nc(C)cs3)CC2)cc(OC)c1OC.Cl
• InChI: InChI=1S/C21H27N3O4S.ClH/c1-15-14-29-19(22-15)13-23-7-9-24(10-8-23)20(25)6-5-16-11-17(26-2)21(28-4)18(12-16)27-3;/h5-6,11-12,14H,7-10,13H2,1-4H3;1H
• InChIKey: IXUYYDHRTAZNGJ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.99
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride?

The IUPAC name of 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride (CID 91939103) is 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride?

The canonical SMILES for 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride is COc1cc(C=CC(=O)N2CCN(Cc3nc(C)cs3)CC2)cc(OC)c1OC.Cl.

What is the InChIKey of 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride?

The InChIKey is IXUYYDHRTAZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S.ClH/c1-15-14-29-19(22-15)13-23-7-9-24(10-8-23)20(25)6-5-16-11-17(26-2)21(28-4)18(12-16)27-3;/h5-6,11-12,14H,7-10,13H2,1-4H3;1H.

What are the key properties of 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride?

1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 453.99 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 91939103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).