ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate

C20H30N2O4S — CID 42698995

IUPACethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(C(=O)c2cccs2)C(C)CC)CC1
InChIInChI=1S/C20H30N2O4S/c1-4-15(3)22(19(24)17-7-6-14-27-17)13-10-18(23)21-11-8-16(9-12-21)20(25)26-5-2/h6-7,14-16H,4-5,8-13H2,1-3H3
InChIKeyNIKCDKCYMOVSJR-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.18
Rot. Bonds8

About ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate (PubChem CID 42698995) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate
PubChem CID42698995
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nameethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(C(=O)c2cccs2)C(C)CC)CC1
InChIInChI=1S/C20H30N2O4S/c1-4-15(3)22(19(24)17-7-6-14-27-17)13-10-18(23)21-11-8-16(9-12-21)20(25)26-5-2/h6-7,14-16H,4-5,8-13H2,1-3H3
InChIKeyNIKCDKCYMOVSJR-UHFFFAOYSA-N
XLogP3.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-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 ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate (CID 42698995) is ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCN(C(=O)c2cccs2)C(C)CC)CC1.
What is the InChIKey of ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is NIKCDKCYMOVSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-4-15(3)22(19(24)17-7-6-14-27-17)13-10-18(23)21-11-8-16(9-12-21)20(25)26-5-2/h6-7,14-16H,4-5,8-13H2,1-3H3.
What are the key properties of ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[butan-2-yl(thiophene-2-carbonyl)amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42698995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).