[3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone

C16H20N4OS — CID 24791837

IUPAC[3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESCc1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1C
InChIInChI=1S/C16H20N4OS/c1-11-5-6-13(8-12(11)2)18-14-4-3-7-20(10-14)16(21)15-9-17-22-19-15/h5-6,8-9,14,18H,3-4,7,10H2,1-2H3
InChIKeyLBVHXJANIDONRE-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.87
Rot. Bonds3

About [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone

[3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone (PubChem CID 24791837) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
PubChem CID24791837
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name[3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESCc1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1C
InChIInChI=1S/C16H20N4OS/c1-11-5-6-13(8-12(11)2)18-14-4-3-7-20(10-14)16(21)15-9-17-22-19-15/h5-6,8-9,14,18H,3-4,7,10H2,1-2H3
InChIKeyLBVHXJANIDONRE-UHFFFAOYSA-N
XLogP2.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)pyrazine-2-carboxamide
CID 803346
N-1-naphthyl-1,2,5-thiadiazole-3-carboxamide
CID 972624
N-(3,4-difluorophenyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinamine
CID 24790175
1-(2-Methylphenyl)-4-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]piperazine
CID 24790882
N-(4-isopropylphenyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinamine
CID 24816955
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636
1-(4-methylphenyl)-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 162661301
2-phenyl-N-(4-piperidin-3-ylphenyl)triazole-4-carboxamide
CID 73426003
Pyrazine-2-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 656182
1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 648494
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 651445
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86985554

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone (CID 24791837) is [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone is Cc1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1C.
What is the InChIKey of [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is LBVHXJANIDONRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-5-6-13(8-12(11)2)18-14-4-3-7-20(10-14)16(21)15-9-17-22-19-15/h5-6,8-9,14,18H,3-4,7,10H2,1-2H3.
What are the key properties of [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone?
[3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 24791837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).