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

C20H36N6OS — CID 170006185

IUPAC1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C20H36N6OS/c1-15(2)18(27)25-11-9-24(10-12-25)14-17-22-19(28-23-17)21-13-16-7-6-8-26(16)20(3,4)5/h15-16H,6-14H2,1-5H3,(H,21,22,23)/t16-/m0/s1
InChIKeyJNYCLMSYQIHPNJ-INIZCTEOSA-N
MW408.62 g/mol
LogP2.51
Rot. Bonds6

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

1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 170006185) has the molecular formula C20H36N6OS and a molecular weight of 408.62 g/mol. Its IUPAC name is 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID170006185
Molecular FormulaC20H36N6OS
Molecular Weight408.62 g/mol
Exact Mass408.27
IUPAC Name1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C20H36N6OS/c1-15(2)18(27)25-11-9-24(10-12-25)14-17-22-19(28-23-17)21-13-16-7-6-8-26(16)20(3,4)5/h15-16H,6-14H2,1-5H3,(H,21,22,23)/t16-/m0/s1
InChIKeyJNYCLMSYQIHPNJ-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 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 170006185) is 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is JNYCLMSYQIHPNJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36N6OS/c1-15(2)18(27)25-11-9-24(10-12-25)14-17-22-19(28-23-17)21-13-16-7-6-8-26(16)20(3,4)5/h15-16H,6-14H2,1-5H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-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 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170006185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).