3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H27N5O3S — CID 167729338

IUPAC3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)C[C@H](N)c1csc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n1
InChIInChI=1S/C22H27N5O3S/c1-12(2)7-16(23)17-11-31-22(25-17)24-9-13-3-4-14-10-27(21(30)15(14)8-13)18-5-6-19(28)26-20(18)29/h3-4,8,11-12,16,18H,5-7,9-10,23H2,1-2H3,(H,24,25)(H,26,28,29)/t16-,18?/m0/s1
InChIKeyWABZSKDFKPLQTQ-ATNAJCNCSA-N
MW441.56 g/mol
LogP2.56
Rot. Bonds7

About 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729338) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167729338
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)C[C@H](N)c1csc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n1
InChIInChI=1S/C22H27N5O3S/c1-12(2)7-16(23)17-11-31-22(25-17)24-9-13-3-4-14-10-27(21(30)15(14)8-13)18-5-6-19(28)26-20(18)29/h3-4,8,11-12,16,18H,5-7,9-10,23H2,1-2H3,(H,24,25)(H,26,28,29)/t16-,18?/m0/s1
InChIKeyWABZSKDFKPLQTQ-ATNAJCNCSA-N
XLogP2.56
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740918
3-[3-oxo-5-[[(4-pyrrolidin-3-yl-1,3-thiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716864
5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728983
3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729505
3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724906
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[(1-amino-2,3-dimethylbutan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732884
3-[5-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721264
3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733171
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729338) is 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)C[C@H](N)c1csc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n1.
What is the InChIKey of 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WABZSKDFKPLQTQ-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-12(2)7-16(23)17-11-31-22(25-17)24-9-13-3-4-14-10-27(21(30)15(14)8-13)18-5-6-19(28)26-20(18)29/h3-4,8,11-12,16,18H,5-7,9-10,23H2,1-2H3,(H,24,25)(H,26,28,29)/t16-,18?/m0/s1.
What are the key properties of 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 441.56 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[4-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).