1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C19H34N6OS — CID 170006210

IUPAC1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCN1CCC[C@H]1CNc1nc(CN2CCN(C(=O)C(C)(C)C)CC2)ns1
InChIInChI=1S/C19H34N6OS/c1-5-24-8-6-7-15(24)13-20-18-21-16(22-27-18)14-23-9-11-25(12-10-23)17(26)19(2,3)4/h15H,5-14H2,1-4H3,(H,20,21,22)/t15-/m0/s1
InChIKeyJZICAHMWJPVRSX-HNNXBMFYSA-N
MW394.59 g/mol
LogP2.12
Rot. Bonds6

About 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 170006210) has the molecular formula C19H34N6OS and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID170006210
Molecular FormulaC19H34N6OS
Molecular Weight394.59 g/mol
Exact Mass394.25
IUPAC Name1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCN1CCC[C@H]1CNc1nc(CN2CCN(C(=O)C(C)(C)C)CC2)ns1
InChIInChI=1S/C19H34N6OS/c1-5-24-8-6-7-15(24)13-20-18-21-16(22-27-18)14-23-9-11-25(12-10-23)17(26)19(2,3)4/h15H,5-14H2,1-4H3,(H,20,21,22)/t15-/m0/s1
InChIKeyJZICAHMWJPVRSX-HNNXBMFYSA-N
XLogP2.12
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 170006210) is 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CCN1CCC[C@H]1CNc1nc(CN2CCN(C(=O)C(C)(C)C)CC2)ns1.
What is the InChIKey of 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JZICAHMWJPVRSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H34N6OS/c1-5-24-8-6-7-15(24)13-20-18-21-16(22-27-18)14-23-9-11-25(12-10-23)17(26)19(2,3)4/h15H,5-14H2,1-4H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 394.59 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170006210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).