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

C22H40N6OS — CID 170006165

IUPAC1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C22H40N6OS/c1-7-22(5,6)19(29)27-13-11-26(12-14-27)16-18-24-20(30-25-18)23-15-17-9-8-10-28(17)21(2,3)4/h17H,7-16H2,1-6H3,(H,23,24,25)/t17-/m0/s1
InChIKeyQRAKARXIVACJOY-KRWDZBQOSA-N
MW436.67 g/mol
LogP3.29
Rot. Bonds7

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

1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 170006165) has the molecular formula C22H40N6OS and a molecular weight of 436.67 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]-2,2-dimethylbutan-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]-2,2-dimethylbutan-1-one
PubChem CID170006165
Molecular FormulaC22H40N6OS
Molecular Weight436.67 g/mol
Exact Mass436.30
IUPAC Name1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C22H40N6OS/c1-7-22(5,6)19(29)27-13-11-26(12-14-27)16-18-24-20(30-25-18)23-15-17-9-8-10-28(17)21(2,3)4/h17H,7-16H2,1-6H3,(H,23,24,25)/t17-/m0/s1
InChIKeyQRAKARXIVACJOY-KRWDZBQOSA-N
XLogP3.29
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.67
LogP ≤ 53.29
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]-2,2-dimethylbutan-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]-2,2-dimethylbutan-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]-2,2-dimethylbutan-1-one (CID 170006165) is 1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylbutan-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]-2,2-dimethylbutan-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]-2,2-dimethylbutan-1-one is CCC(C)(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]-2,2-dimethylbutan-1-one?
The InChIKey is QRAKARXIVACJOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H40N6OS/c1-7-22(5,6)19(29)27-13-11-26(12-14-27)16-18-24-20(30-25-18)23-15-17-9-8-10-28(17)21(2,3)4/h17H,7-16H2,1-6H3,(H,23,24,25)/t17-/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]-2,2-dimethylbutan-1-one?
1-[4-[[5-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 436.67 g/mol, XLogP of 3.29, 7 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]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 170006165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).