2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde

C14H22N2OS2 — CID 89373801

IUPAC2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILESCSC(C)CCN1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C14H22N2OS2/c1-11(18-2)3-6-16-7-4-12(5-8-16)14-15-13(9-17)10-19-14/h9-12H,3-8H2,1-2H3
InChIKeyCWSXPECTHPJJBH-UHFFFAOYSA-N
MW298.48 g/mol
LogP3.28
Rot. Bonds6

About 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde

2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (PubChem CID 89373801) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
PubChem CID89373801
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILESCSC(C)CCN1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C14H22N2OS2/c1-11(18-2)3-6-16-7-4-12(5-8-16)14-15-13(9-17)10-19-14/h9-12H,3-8H2,1-2H3
InChIKeyCWSXPECTHPJJBH-UHFFFAOYSA-N
XLogP3.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 53.28
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-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (CID 89373801) is 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde is CSC(C)CCN1CCC(c2nc(C=O)cs2)CC1.
What is the InChIKey of 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is CWSXPECTHPJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-11(18-2)3-6-16-7-4-12(5-8-16)14-15-13(9-17)10-19-14/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 298.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylbutyl)piperidin-4-yl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 89373801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).