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

C22H39N5OS — CID 170006057

IUPAC1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCN(Cc2nsc(NCC3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C22H39N5OS/c1-21(2,3)19(28)16-9-12-26(13-10-16)15-18-24-20(29-25-18)23-14-17-8-7-11-27(17)22(4,5)6/h16-17H,7-15H2,1-6H3,(H,23,24,25)
InChIKeyYPKROPUKCNMANW-UHFFFAOYSA-N
MW421.66 g/mol
LogP4.04
Rot. Bonds6

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

1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 170006057) has the molecular formula C22H39N5OS and a molecular weight of 421.66 g/mol. Its IUPAC name is 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID170006057
Molecular FormulaC22H39N5OS
Molecular Weight421.66 g/mol
Exact Mass421.29
IUPAC Name1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCN(Cc2nsc(NCC3CCCN3C(C)(C)C)n2)CC1
InChIInChI=1S/C22H39N5OS/c1-21(2,3)19(28)16-9-12-26(13-10-16)15-18-24-20(29-25-18)23-14-17-8-7-11-27(17)22(4,5)6/h16-17H,7-15H2,1-6H3,(H,23,24,25)
InChIKeyYPKROPUKCNMANW-UHFFFAOYSA-N
XLogP4.04
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one (CID 170006057) is 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CCN(Cc2nsc(NCC3CCCN3C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YPKROPUKCNMANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5OS/c1-21(2,3)19(28)16-9-12-26(13-10-16)15-18-24-20(29-25-18)23-14-17-8-7-11-27(17)22(4,5)6/h16-17H,7-15H2,1-6H3,(H,23,24,25).
What are the key properties of 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one?
1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 421.66 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-[(1-tert-butylpyrrolidin-2-yl)methylamino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170006057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).