2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

C13H20N2OS2 — CID 114238461

IUPAC2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCSC1CCN(c2nc(C(C)C)c(C=O)s2)CC1
InChIInChI=1S/C13H20N2OS2/c1-9(2)12-11(8-16)18-13(14-12)15-6-4-10(17-3)5-7-15/h8-10H,4-7H2,1-3H3
InChIKeyKLVGSLXWKYJPTE-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.41
Rot. Bonds4

About 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 114238461) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID114238461
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCSC1CCN(c2nc(C(C)C)c(C=O)s2)CC1
InChIInChI=1S/C13H20N2OS2/c1-9(2)12-11(8-16)18-13(14-12)15-6-4-10(17-3)5-7-15/h8-10H,4-7H2,1-3H3
InChIKeyKLVGSLXWKYJPTE-UHFFFAOYSA-N
XLogP3.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 114238461) is 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CSC1CCN(c2nc(C(C)C)c(C=O)s2)CC1.
What is the InChIKey of 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is KLVGSLXWKYJPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-9(2)12-11(8-16)18-13(14-12)15-6-4-10(17-3)5-7-15/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 284.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 114238461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).