[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate

C16H17N3O3S — CID 10903665

IUPAC[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate
SMILESO=C(Nc1nccs1)c1ncccc1OC(=O)C1CCCCC1
InChIInChI=1S/C16H17N3O3S/c20-14(19-16-18-9-10-23-16)13-12(7-4-8-17-13)22-15(21)11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,18,19,20)
InChIKeyMLHUZNTWTGOAHV-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.28
Rot. Bonds4

About [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate

[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate (PubChem CID 10903665) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate
PubChem CID10903665
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate
SMILESO=C(Nc1nccs1)c1ncccc1OC(=O)C1CCCCC1
InChIInChI=1S/C16H17N3O3S/c20-14(19-16-18-9-10-23-16)13-12(7-4-8-17-13)22-15(21)11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,18,19,20)
InChIKeyMLHUZNTWTGOAHV-UHFFFAOYSA-N
XLogP3.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate?
The IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate (CID 10903665) is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate is O=C(Nc1nccs1)c1ncccc1OC(=O)C1CCCCC1.
What is the InChIKey of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate?
The InChIKey is MLHUZNTWTGOAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-14(19-16-18-9-10-23-16)13-12(7-4-8-17-13)22-15(21)11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,18,19,20).
What are the key properties of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate?
[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate has a molecular weight of 331.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] cyclohexanecarboxylate is sourced from PubChem (CID 10903665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).