1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid

C10H13BrN2O2S — CID 104595774

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1c1nc(Br)cs1
InChIInChI=1S/C10H13BrN2O2S/c1-10(8(14)15)4-2-3-5-13(10)9-12-7(11)6-16-9/h6H,2-5H2,1H3,(H,14,15)
InChIKeyDMMVABOTWCIUNR-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.74
Rot. Bonds2

About 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid

1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595774) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595774
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1c1nc(Br)cs1
InChIInChI=1S/C10H13BrN2O2S/c1-10(8(14)15)4-2-3-5-13(10)9-12-7(11)6-16-9/h6H,2-5H2,1H3,(H,14,15)
InChIKeyDMMVABOTWCIUNR-UHFFFAOYSA-N
XLogP2.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid (CID 104595774) is 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1c1nc(Br)cs1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is DMMVABOTWCIUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-10(8(14)15)4-2-3-5-13(10)9-12-7(11)6-16-9/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid?
1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 305.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).