1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate

C10H13ClN2O2S — CID 6986965

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C10H13ClN2O2S/c11-10-12-5-8(16-10)6-13-3-1-7(2-4-13)9(14)15/h5,7H,1-4,6H2,(H,14,15)
InChIKeyNQKKTUXHFWPWJE-UHFFFAOYSA-N
MW260.75 g/mol
LogP-0.66
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate

1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 6986965) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID6986965
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C10H13ClN2O2S/c11-10-12-5-8(16-10)6-13-3-1-7(2-4-13)9(14)15/h5,7H,1-4,6H2,(H,14,15)
InChIKeyNQKKTUXHFWPWJE-UHFFFAOYSA-N
XLogP-0.66
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate (CID 6986965) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate is O=C([O-])C1CC[NH+](Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is NQKKTUXHFWPWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c11-10-12-5-8(16-10)6-13-3-1-7(2-4-13)9(14)15/h5,7H,1-4,6H2,(H,14,15).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 260.75 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6986965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).