[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C19H19N3O4S2 — CID 8815174

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)C2CCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C19H19N3O4S2/c1-12-11-28-17(21-12)14(9-20)15(23)10-26-19(25)13-4-6-22(7-5-13)18(24)16-3-2-8-27-16/h2-3,8,11,13-14H,4-7,10H2,1H3/t14-/m0/s1
InChIKeyUFACGPAPUDWOTG-AWEZNQCLSA-N
MW417.51 g/mol
LogP2.78
Rot. Bonds6

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 8815174) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID8815174
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)C2CCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C19H19N3O4S2/c1-12-11-28-17(21-12)14(9-20)15(23)10-26-19(25)13-4-6-22(7-5-13)18(24)16-3-2-8-27-16/h2-3,8,11,13-14H,4-7,10H2,1H3/t14-/m0/s1
InChIKeyUFACGPAPUDWOTG-AWEZNQCLSA-N
XLogP2.78
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)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 [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 8815174) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is Cc1csc([C@@H](C#N)C(=O)COC(=O)C2CCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is UFACGPAPUDWOTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-12-11-28-17(21-12)14(9-20)15(23)10-26-19(25)13-4-6-22(7-5-13)18(24)16-3-2-8-27-16/h2-3,8,11,13-14H,4-7,10H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 8815174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).