methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate

C18H26N2O3S — CID 177002242

IUPACmethyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESC=C(C)C1(C)CCN(CC(=O)Nc2c(C)csc2C(=O)OC)CC1
InChIInChI=1S/C18H26N2O3S/c1-12(2)18(4)6-8-20(9-7-18)10-14(21)19-15-13(3)11-24-16(15)17(22)23-5/h11H,1,6-10H2,2-5H3,(H,19,21)
InChIKeyOSEUQTGSEFORRV-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.46
Rot. Bonds5

About methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate

methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 177002242) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID177002242
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESC=C(C)C1(C)CCN(CC(=O)Nc2c(C)csc2C(=O)OC)CC1
InChIInChI=1S/C18H26N2O3S/c1-12(2)18(4)6-8-20(9-7-18)10-14(21)19-15-13(3)11-24-16(15)17(22)23-5/h11H,1,6-10H2,2-5H3,(H,19,21)
InChIKeyOSEUQTGSEFORRV-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate (CID 177002242) is methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate is C=C(C)C1(C)CCN(CC(=O)Nc2c(C)csc2C(=O)OC)CC1.
What is the InChIKey of methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is OSEUQTGSEFORRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-12(2)18(4)6-8-20(9-7-18)10-14(21)19-15-13(3)11-24-16(15)17(22)23-5/h11H,1,6-10H2,2-5H3,(H,19,21).
What are the key properties of methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 177002242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).