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

C21H38N6OS — CID 170005997

IUPAC1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2nsc(NCC3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C21H38N6OS/c1-20(2,3)18(28)26-12-10-25(11-13-26)15-17-23-19(29-24-17)22-14-16-8-7-9-27(16)21(4,5)6/h16H,7-15H2,1-6H3,(H,22,23,24)
InChIKeyRQYBFTKKLGPZRX-UHFFFAOYSA-N
MW422.64 g/mol
LogP2.90
Rot. Bonds5

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

1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 170005997) has the molecular formula C21H38N6OS and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID170005997
Molecular FormulaC21H38N6OS
Molecular Weight422.64 g/mol
Exact Mass422.28
IUPAC Name1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2nsc(NCC3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C21H38N6OS/c1-20(2,3)18(28)26-12-10-25(11-13-26)15-17-23-19(29-24-17)22-14-16-8-7-9-27(16)21(4,5)6/h16H,7-15H2,1-6H3,(H,22,23,24)
InChIKeyRQYBFTKKLGPZRX-UHFFFAOYSA-N
XLogP2.90
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-[(1-tert-butylpyrrolidin-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-[(1-tert-butylpyrrolidin-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-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 170005997) is 1-[4-[[5-[(1-tert-butylpyrrolidin-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-[(1-tert-butylpyrrolidin-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-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(Cc2nsc(NCC3CCCN3C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RQYBFTKKLGPZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6OS/c1-20(2,3)18(28)26-12-10-25(11-13-26)15-17-23-19(29-24-17)22-14-16-8-7-9-27(16)21(4,5)6/h16H,7-15H2,1-6H3,(H,22,23,24).
What are the key properties of 1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 422.64 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170005997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).