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

C23H42N6OS — CID 170006223

IUPAC2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-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)CC)n2)CC1
InChIInChI=1S/C23H42N6OS/c1-7-22(3,4)20(30)28-14-12-27(13-15-28)17-19-25-21(31-26-19)24-16-18-10-9-11-29(18)23(5,6)8-2/h18H,7-17H2,1-6H3,(H,24,25,26)/t18-/m0/s1
InChIKeyBFKHPSJVJNWCFE-SFHVURJKSA-N
MW450.70 g/mol
LogP3.68
Rot. Bonds9

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

2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 170006223) has the molecular formula C23H42N6OS and a molecular weight of 450.70 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID170006223
Molecular FormulaC23H42N6OS
Molecular Weight450.70 g/mol
Exact Mass450.31
IUPAC Name2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-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)CC)n2)CC1
InChIInChI=1S/C23H42N6OS/c1-7-22(3,4)20(30)28-14-12-27(13-15-28)17-19-25-21(31-26-19)24-16-18-10-9-11-29(18)23(5,6)8-2/h18H,7-17H2,1-6H3,(H,24,25,26)/t18-/m0/s1
InChIKeyBFKHPSJVJNWCFE-SFHVURJKSA-N
XLogP3.68
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.70
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one (CID 170006223) is 2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-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-(2-methylbutan-2-yl)pyrrolidin-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)CC)n2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is BFKHPSJVJNWCFE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H42N6OS/c1-7-22(3,4)20(30)28-14-12-27(13-15-28)17-19-25-21(31-26-19)24-16-18-10-9-11-29(18)23(5,6)8-2/h18H,7-17H2,1-6H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one?
2,2-dimethyl-1-[4-[[5-[[(2S)-1-(2-methylbutan-2-yl)pyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 450.70 g/mol, XLogP of 3.68, 9 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-(2-methylbutan-2-yl)pyrrolidin-2-yl]methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 170006223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).