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

C21H38N6OS — CID 170006183

IUPAC2,2-dimethyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)C)n2)CC1
InChIInChI=1S/C21H38N6OS/c1-6-21(4,5)19(28)26-12-10-25(11-13-26)15-18-23-20(29-24-18)22-14-17-8-7-9-27(17)16(2)3/h16-17H,6-15H2,1-5H3,(H,22,23,24)/t17-/m0/s1
InChIKeyBLUQYFJGEXNUJY-KRWDZBQOSA-N
MW422.64 g/mol
LogP2.90
Rot. Bonds8

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]butan-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]butan-1-one (PubChem CID 170006183) has the molecular formula C21H38N6OS and a molecular weight of 422.64 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]butan-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]butan-1-one
PubChem CID170006183
Molecular FormulaC21H38N6OS
Molecular Weight422.64 g/mol
Exact Mass422.28
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]butan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)C)n2)CC1
InChIInChI=1S/C21H38N6OS/c1-6-21(4,5)19(28)26-12-10-25(11-13-26)15-18-23-20(29-24-18)22-14-17-8-7-9-27(17)16(2)3/h16-17H,6-15H2,1-5H3,(H,22,23,24)/t17-/m0/s1
InChIKeyBLUQYFJGEXNUJY-KRWDZBQOSA-N
XLogP2.90
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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 2,2-dimethyl-1-[4-[[5-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-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]butan-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]butan-1-one (CID 170006183) 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]butan-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]butan-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]butan-1-one is CCC(C)(C)C(=O)N1CCN(Cc2nsc(NC[C@@H]3CCCN3C(C)C)n2)CC1.
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]butan-1-one?
The InChIKey is BLUQYFJGEXNUJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H38N6OS/c1-6-21(4,5)19(28)26-12-10-25(11-13-26)15-18-23-20(29-24-18)22-14-17-8-7-9-27(17)16(2)3/h16-17H,6-15H2,1-5H3,(H,22,23,24)/t17-/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]butan-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]butan-1-one has a molecular weight of 422.64 g/mol, XLogP of 2.90, 8 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]butan-1-one is sourced from PubChem (CID 170006183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).