2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde

C13H20N2OS — CID 115091074

IUPAC2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)N1CCCC(Cc2ncc(C=O)s2)C1
InChIInChI=1S/C13H20N2OS/c1-10(2)15-5-3-4-11(8-15)6-13-14-7-12(9-16)17-13/h7,9-11H,3-6,8H2,1-2H3
InChIKeyFKYZXUDVCMECND-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.62
Rot. Bonds4

About 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde

2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 115091074) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
PubChem CID115091074
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)N1CCCC(Cc2ncc(C=O)s2)C1
InChIInChI=1S/C13H20N2OS/c1-10(2)15-5-3-4-11(8-15)6-13-14-7-12(9-16)17-13/h7,9-11H,3-6,8H2,1-2H3
InChIKeyFKYZXUDVCMECND-UHFFFAOYSA-N
XLogP2.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde (CID 115091074) is 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde is CC(C)N1CCCC(Cc2ncc(C=O)s2)C1.
What is the InChIKey of 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is FKYZXUDVCMECND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(2)15-5-3-4-11(8-15)6-13-14-7-12(9-16)17-13/h7,9-11H,3-6,8H2,1-2H3.
What are the key properties of 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 252.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 115091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).