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

C19H34N6OS — CID 170006234

IUPAC2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)C)n2)CC1
InChIInChI=1S/C19H34N6OS/c1-14(2)18(26)24-10-8-23(9-11-24)13-17-21-19(27-22-17)20-12-16-6-5-7-25(16)15(3)4/h14-16H,5-13H2,1-4H3,(H,20,21,22)/t16-/m0/s1
InChIKeyMLJJPQCXBWVKDH-INIZCTEOSA-N
MW394.59 g/mol
LogP2.12
Rot. Bonds7

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

2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 170006234) has the molecular formula C19H34N6OS and a molecular weight of 394.59 g/mol. Its IUPAC name is 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID170006234
Molecular FormulaC19H34N6OS
Molecular Weight394.59 g/mol
Exact Mass394.25
IUPAC Name2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)C)n2)CC1
InChIInChI=1S/C19H34N6OS/c1-14(2)18(26)24-10-8-23(9-11-24)13-17-21-19(27-22-17)20-12-16-6-5-7-25(16)15(3)4/h14-16H,5-13H2,1-4H3,(H,20,21,22)/t16-/m0/s1
InChIKeyMLJJPQCXBWVKDH-INIZCTEOSA-N
XLogP2.12
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one (CID 170006234) is 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)C)n2)CC1.
What is the InChIKey of 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is MLJJPQCXBWVKDH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H34N6OS/c1-14(2)18(26)24-10-8-23(9-11-24)13-17-21-19(27-22-17)20-12-16-6-5-7-25(16)15(3)4/h14-16H,5-13H2,1-4H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 394.59 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 170006234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).