2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

C14H21N7OS — CID 95294975

IUPAC2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2nncs2)CCN1Cc1nccn1C
InChIInChI=1S/C14H21N7OS/c1-11-7-20(9-13(22)17-14-18-16-10-23-14)5-6-21(11)8-12-15-3-4-19(12)2/h3-4,10-11H,5-9H2,1-2H3,(H,17,18,22)/t11-/m1/s1
InChIKeyDKHNBCXOPVRELU-LLVKDONJSA-N
MW335.44 g/mol
LogP0.42
Rot. Bonds5

About 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 95294975) has the molecular formula C14H21N7OS and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID95294975
Molecular FormulaC14H21N7OS
Molecular Weight335.44 g/mol
Exact Mass335.15
IUPAC Name2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2nncs2)CCN1Cc1nccn1C
InChIInChI=1S/C14H21N7OS/c1-11-7-20(9-13(22)17-14-18-16-10-23-14)5-6-21(11)8-12-15-3-4-19(12)2/h3-4,10-11H,5-9H2,1-2H3,(H,17,18,22)/t11-/m1/s1
InChIKeyDKHNBCXOPVRELU-LLVKDONJSA-N
XLogP0.42
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzamide
CID 95287075
2-[(3S)-4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 95766414
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 22194063
1-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]cyclohexan-1-ol
CID 95284674
(2S)-4-[(4-fluorophenyl)methyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95297188
2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455449
2-(4-methylsulfonylpiperazin-1-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 22200280
2-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455494
2-[4-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455507
(2R)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95305075
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17375351
(2R)-2-(4-fluorophenyl)-2-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 100838841

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 95294975) is 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is C[C@@H]1CN(CC(=O)Nc2nncs2)CCN1Cc1nccn1C.
What is the InChIKey of 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is DKHNBCXOPVRELU-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N7OS/c1-11-7-20(9-13(22)17-14-18-16-10-23-14)5-6-21(11)8-12-15-3-4-19(12)2/h3-4,10-11H,5-9H2,1-2H3,(H,17,18,22)/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 335.44 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 95294975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).