1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C24H43N5OS — CID 170005894

IUPAC1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(C)C)[C@H](C)CN1Cc1csc(NC[C@@H]2CCCN2C(C)(C)C)n1
InChIInChI=1S/C24H43N5OS/c1-17-14-28(21(30)23(3,4)5)18(2)13-27(17)15-19-16-31-22(26-19)25-12-20-10-9-11-29(20)24(6,7)8/h16-18,20H,9-15H2,1-8H3,(H,25,26)/t17-,18-,20+/m1/s1
InChIKeyPAARWCRFVAWINN-GGPKGHCWSA-N
MW449.71 g/mol
LogP4.29
Rot. Bonds5

About 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 170005894) has the molecular formula C24H43N5OS and a molecular weight of 449.71 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID170005894
Molecular FormulaC24H43N5OS
Molecular Weight449.71 g/mol
Exact Mass449.32
IUPAC Name1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(C)C)[C@H](C)CN1Cc1csc(NC[C@@H]2CCCN2C(C)(C)C)n1
InChIInChI=1S/C24H43N5OS/c1-17-14-28(21(30)23(3,4)5)18(2)13-27(17)15-19-16-31-22(26-19)25-12-20-10-9-11-29(20)24(6,7)8/h16-18,20H,9-15H2,1-8H3,(H,25,26)/t17-,18-,20+/m1/s1
InChIKeyPAARWCRFVAWINN-GGPKGHCWSA-N
XLogP4.29
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.71
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

N-[4-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 81490722
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
4-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazol-2-amine
CID 106027180
1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 162383034
N-[4-[[2-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 63250166
N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(4-but-1-en-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine;ethane
CID 162383038
3,3-dimethyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 51298761
[(2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 62040964
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine;molecular hydrogen
CID 162382985
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 51226338
(2R,3R)-1-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116412
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79545913

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 170005894) is 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one is C[C@@H]1CN(C(=O)C(C)(C)C)[C@H](C)CN1Cc1csc(NC[C@@H]2CCCN2C(C)(C)C)n1.
What is the InChIKey of 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PAARWCRFVAWINN-GGPKGHCWSA-N. The full InChI is InChI=1S/C24H43N5OS/c1-17-14-28(21(30)23(3,4)5)18(2)13-27(17)15-19-16-31-22(26-19)25-12-20-10-9-11-29(20)24(6,7)8/h16-18,20H,9-15H2,1-8H3,(H,25,26)/t17-,18-,20+/m1/s1.
What are the key properties of 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 449.71 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-[[2-[[(2S)-1-tert-butylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170005894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).