2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde

C16H21N3OS — CID 63725506

IUPAC2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde
SMILESCN(C)CCCN(C)c1nc(-c2ccccc2)c(C=O)s1
InChIInChI=1S/C16H21N3OS/c1-18(2)10-7-11-19(3)16-17-15(14(12-20)21-16)13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyGWBNNHNEUMZJAH-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde

2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde (PubChem CID 63725506) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde
PubChem CID63725506
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde
SMILESCN(C)CCCN(C)c1nc(-c2ccccc2)c(C=O)s1
InChIInChI=1S/C16H21N3OS/c1-18(2)10-7-11-19(3)16-17-15(14(12-20)21-16)13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyGWBNNHNEUMZJAH-UHFFFAOYSA-N
XLogP3.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.01
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-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde (CID 63725506) is 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde is CN(C)CCCN(C)c1nc(-c2ccccc2)c(C=O)s1.
What is the InChIKey of 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is GWBNNHNEUMZJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18(2)10-7-11-19(3)16-17-15(14(12-20)21-16)13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde?
2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 303.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl-methylamino]-4-phenyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63725506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).