S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate

C11H15N3O2S2 — CID 22242732

IUPACS-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(c2nc(C(N)=O)cs2)CC1
InChIInChI=1S/C11H15N3O2S2/c1-7(15)18-8-2-4-14(5-3-8)11-13-9(6-17-11)10(12)16/h6,8H,2-5H2,1H3,(H2,12,16)
InChIKeyADTBHIQBFGLFNQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.49
Rot. Bonds3

About S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate

S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate (PubChem CID 22242732) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
PubChem CID22242732
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC NameS-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(c2nc(C(N)=O)cs2)CC1
InChIInChI=1S/C11H15N3O2S2/c1-7(15)18-8-2-4-14(5-3-8)11-13-9(6-17-11)10(12)16/h6,8H,2-5H2,1H3,(H2,12,16)
InChIKeyADTBHIQBFGLFNQ-UHFFFAOYSA-N
XLogP1.49
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Pyrrolidine-1-carbonyl)-1,3-thiazol-2-YL]piperidine
CID 53015911
N-[4-[[(2-piperidin-1-ylacetyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 171348375
N-[4-[(3-piperidin-1-ylpropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 171356115
N,N-dimethyl-2-(4-methylpiperazino)-1,3-thiazole-4-carboxamide
CID 53014663
2-(4-methylpiperazin-1-yl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 53014664
N-Tert-butyl-2-(4-methylpiperazin-1-YL)-1,3-thiazole-4-carboxamide
CID 53014665
N~4~-cyclopentyl-2-(4-methylpiperazino)-1,3-thiazole-4-carboxamide
CID 53014666
[2-(4-Methylpiperazin-1-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53014668
[2-(4-Methylpiperazin-1-yl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 53014669
2-(4-Ethylpiperazin-1-YL)-N-methyl-1,3-thiazole-4-carboxamide
CID 53015183
N-Ethyl-2-(pyrrolidin-1-YL)-1,3-thiazole-4-carboxamide
CID 53015896
N-Methyl-2-(pyrrolidin-1-YL)-1,3-thiazole-4-carboxamide
CID 53015898

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate (CID 22242732) is S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(c2nc(C(N)=O)cs2)CC1.
What is the InChIKey of S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate?
The InChIKey is ADTBHIQBFGLFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-7(15)18-8-2-4-14(5-3-8)11-13-9(6-17-11)10(12)16/h6,8H,2-5H2,1H3,(H2,12,16).
What are the key properties of S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate?
S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate has a molecular weight of 285.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 22242732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).