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

C20H36N6OS — CID 170006194

IUPAC2,2-dimethyl-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)N1CCC[C@H]1CNc1nc(CN2CCN(C(=O)C(C)(C)C)CC2)ns1
InChIInChI=1S/C20H36N6OS/c1-15(2)26-8-6-7-16(26)13-21-19-22-17(23-28-19)14-24-9-11-25(12-10-24)18(27)20(3,4)5/h15-16H,6-14H2,1-5H3,(H,21,22,23)/t16-/m0/s1
InChIKeyKOJSWAOLUJBPNV-INIZCTEOSA-N
MW408.62 g/mol
LogP2.51
Rot. Bonds6

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

2,2-dimethyl-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 170006194) has the molecular formula C20H36N6OS and a molecular weight of 408.62 g/mol. Its IUPAC name is 2,2-dimethyl-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 Name2,2-dimethyl-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 CID170006194
Molecular FormulaC20H36N6OS
Molecular Weight408.62 g/mol
Exact Mass408.27
IUPAC Name2,2-dimethyl-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)N1CCC[C@H]1CNc1nc(CN2CCN(C(=O)C(C)(C)C)CC2)ns1
InChIInChI=1S/C20H36N6OS/c1-15(2)26-8-6-7-16(26)13-21-19-22-17(23-28-19)14-24-9-11-25(12-10-24)18(27)20(3,4)5/h15-16H,6-14H2,1-5H3,(H,21,22,23)/t16-/m0/s1
InChIKeyKOJSWAOLUJBPNV-INIZCTEOSA-N
XLogP2.51
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-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 2,2-dimethyl-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 2,2-dimethyl-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 170006194) is 2,2-dimethyl-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 2,2-dimethyl-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 2,2-dimethyl-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)N1CCC[C@H]1CNc1nc(CN2CCN(C(=O)C(C)(C)C)CC2)ns1.
What is the InChIKey of 2,2-dimethyl-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 KOJSWAOLUJBPNV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36N6OS/c1-15(2)26-8-6-7-16(26)13-21-19-22-17(23-28-19)14-24-9-11-25(12-10-24)18(27)20(3,4)5/h15-16H,6-14H2,1-5H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-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 408.62 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-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 170006194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).