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

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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).