2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde

C12H19N3OS — CID 62750800

IUPAC2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCN(C)CC1CCN(c2ncc(C=O)s2)CC1
InChIInChI=1S/C12H19N3OS/c1-14(2)8-10-3-5-15(6-4-10)12-13-7-11(9-16)17-12/h7,9-10H,3-6,8H2,1-2H3
InChIKeyGELFBDRCXLNKOF-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde

2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 62750800) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID62750800
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCN(C)CC1CCN(c2ncc(C=O)s2)CC1
InChIInChI=1S/C12H19N3OS/c1-14(2)8-10-3-5-15(6-4-10)12-13-7-11(9-16)17-12/h7,9-10H,3-6,8H2,1-2H3
InChIKeyGELFBDRCXLNKOF-UHFFFAOYSA-N
XLogP1.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.73
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-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 62750800) is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde is CN(C)CC1CCN(c2ncc(C=O)s2)CC1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is GELFBDRCXLNKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-14(2)8-10-3-5-15(6-4-10)12-13-7-11(9-16)17-12/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde?
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 253.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62750800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).