4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid

C16H21N5O3S — CID 69493461

IUPAC4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
SMILESCN(C)c1cccc(COc2nsnc2N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C16H21N5O3S/c1-19(2)13-5-3-4-12(10-13)11-24-15-14(17-25-18-15)20-6-8-21(9-7-20)16(22)23/h3-5,10H,6-9,11H2,1-2H3,(H,22,23)
InChIKeyCXIHWAXINXGECP-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.98
Rot. Bonds5

About 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid

4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid (PubChem CID 69493461) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
PubChem CID69493461
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
SMILESCN(C)c1cccc(COc2nsnc2N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C16H21N5O3S/c1-19(2)13-5-3-4-12(10-13)11-24-15-14(17-25-18-15)20-6-8-21(9-7-20)16(22)23/h3-5,10H,6-9,11H2,1-2H3,(H,22,23)
InChIKeyCXIHWAXINXGECP-UHFFFAOYSA-N
XLogP1.98
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
CID 69493078
3-(4-benzylpiperazin-1-yl)-4-[(4-methylphenyl)methoxy]-1,2,5-thiadiazole
CID 43949793
4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10371177
propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324163
4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87381273
3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949502
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
4-benzyl-2-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021518
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
CID 163697060
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962158
methyl 4-[3-(dimethylamino)phenyl]piperazine-1-carboxylate
CID 110477788
N,N-dimethyl-3-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 130328244

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid (CID 69493461) is 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid is CN(C)c1cccc(COc2nsnc2N2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
The InChIKey is CXIHWAXINXGECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-19(2)13-5-3-4-12(10-13)11-24-15-14(17-25-18-15)20-6-8-21(9-7-20)16(22)23/h3-5,10H,6-9,11H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid?
4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69493461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).