4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol

C12H17BrN2OS — CID 123702682

IUPAC4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol
SMILESC=CCCN1CCC(O)(c2nc(Br)cs2)CC1
InChIInChI=1S/C12H17BrN2OS/c1-2-3-6-15-7-4-12(16,5-8-15)11-14-10(13)9-17-11/h2,9,16H,1,3-8H2
InChIKeyYBBRIMKRCZCEPG-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.77
Rot. Bonds4

About 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol

4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol (PubChem CID 123702682) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol
PubChem CID123702682
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol
SMILESC=CCCN1CCC(O)(c2nc(Br)cs2)CC1
InChIInChI=1S/C12H17BrN2OS/c1-2-3-6-15-7-4-12(16,5-8-15)11-14-10(13)9-17-11/h2,9,16H,1,3-8H2
InChIKeyYBBRIMKRCZCEPG-UHFFFAOYSA-N
XLogP2.77
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol (CID 123702682) is 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol is C=CCCN1CCC(O)(c2nc(Br)cs2)CC1.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol?
The InChIKey is YBBRIMKRCZCEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-2-3-6-15-7-4-12(16,5-8-15)11-14-10(13)9-17-11/h2,9,16H,1,3-8H2.
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol?
4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol has a molecular weight of 317.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-thiazol-2-yl)-1-but-3-enylpiperidin-4-ol is sourced from PubChem (CID 123702682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).