ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate

C21H27N3O3S2 — CID 3875360

IUPACethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C2CCNCC2)n1
InChIInChI=1S/C21H27N3O3S2/c1-2-27-21(26)18(13-28-12-15-6-4-3-5-7-15)23-19(25)17-14-29-20(24-17)16-8-10-22-11-9-16/h3-7,14,16,18,22H,2,8-13H2,1H3,(H,23,25)
InChIKeyXTJNMNVEOMDCJF-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.20
Rot. Bonds9

About ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate

ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate (PubChem CID 3875360) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate
PubChem CID3875360
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Nameethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C2CCNCC2)n1
InChIInChI=1S/C21H27N3O3S2/c1-2-27-21(26)18(13-28-12-15-6-4-3-5-7-15)23-19(25)17-14-29-20(24-17)16-8-10-22-11-9-16/h3-7,14,16,18,22H,2,8-13H2,1H3,(H,23,25)
InChIKeyXTJNMNVEOMDCJF-UHFFFAOYSA-N
XLogP3.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 5102476
ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 3833034
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3528961
methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3796847
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 23880769
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
ethyl 4-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 5091991
N-[2-(2-ethoxyphenyl)ethyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 23798960
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
N-[2-(2-chlorophenyl)ethyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3791349
N-(9H-fluoren-9-yl)-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3553057
2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 66679882

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate (CID 3875360) is ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate is CCOC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C2CCNCC2)n1.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
The InChIKey is XTJNMNVEOMDCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-2-27-21(26)18(13-28-12-15-6-4-3-5-7-15)23-19(25)17-14-29-20(24-17)16-8-10-22-11-9-16/h3-7,14,16,18,22H,2,8-13H2,1H3,(H,23,25).
What are the key properties of ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate has a molecular weight of 433.60 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 3875360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).