ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate

C13H21N3O2S2 — CID 58328477

IUPACethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCSc2cnc(N)s2)CC1
InChIInChI=1S/C13H21N3O2S2/c1-2-18-12(17)10-3-5-16(6-4-10)7-8-19-11-9-15-13(14)20-11/h9-10H,2-8H2,1H3,(H2,14,15)
InChIKeyAEHCRKKNMOXRSY-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.09
Rot. Bonds6

About ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate

ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate (PubChem CID 58328477) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate
PubChem CID58328477
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Nameethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCSc2cnc(N)s2)CC1
InChIInChI=1S/C13H21N3O2S2/c1-2-18-12(17)10-3-5-16(6-4-10)7-8-19-11-9-15-13(14)20-11/h9-10H,2-8H2,1H3,(H2,14,15)
InChIKeyAEHCRKKNMOXRSY-UHFFFAOYSA-N
XLogP2.09
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate (CID 58328477) is ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCSc2cnc(N)s2)CC1.
What is the InChIKey of ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate?
The InChIKey is AEHCRKKNMOXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-2-18-12(17)10-3-5-16(6-4-10)7-8-19-11-9-15-13(14)20-11/h9-10H,2-8H2,1H3,(H2,14,15).
What are the key properties of ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 58328477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).