5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H23N5O4S — CID 167728983

IUPAC5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)[C@H](N)c1csc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C21H23N5O4S/c1-10(2)17(22)14-9-31-21(24-14)23-8-11-3-4-12-13(7-11)20(30)26(19(12)29)15-5-6-16(27)25-18(15)28/h3-4,7,9-10,15,17H,5-6,8,22H2,1-2H3,(H,23,24)(H,25,27,28)/t15?,17-/m0/s1
InChIKeyUZWHOOFXNHHWIQ-LWKPJOBUSA-N
MW441.51 g/mol
LogP1.81
Rot. Bonds6

About 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728983) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167728983
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)[C@H](N)c1csc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C21H23N5O4S/c1-10(2)17(22)14-9-31-21(24-14)23-8-11-3-4-12-13(7-11)20(30)26(19(12)29)15-5-6-16(27)25-18(15)28/h3-4,7,9-10,15,17H,5-6,8,22H2,1-2H3,(H,23,24)(H,25,27,28)/t15?,17-/m0/s1
InChIKeyUZWHOOFXNHHWIQ-LWKPJOBUSA-N
XLogP1.81
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
5-[[[(2R)-2-amino-3-methylbutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728846
5-[[[(2R,3S)-3-amino-4-hydroxybutan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716592
5-[[(6-amino-2-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733851
5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729625
5-[[(4-amino-2-methylbutan-2-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737722
5-[[(3-amino-2-hydroxy-2-methylpropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729863
5-[[[5-(aminomethyl)-1,2-oxazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724422
5-[[(2-amino-3-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733333
5-[[(4-amino-4-methylpentyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716317
2-(2,6-dioxopiperidin-3-yl)-5-[(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylamino)methyl]isoindole-1,3-dione
CID 167731006
3-[5-[[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740918

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 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) is 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)[C@H](N)c1csc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is UZWHOOFXNHHWIQ-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-10(2)17(22)14-9-31-21(24-14)23-8-11-3-4-12-13(7-11)20(30)26(19(12)29)15-5-6-16(27)25-18(15)28/h3-4,7,9-10,15,17H,5-6,8,22H2,1-2H3,(H,23,24)(H,25,27,28)/t15?,17-/m0/s1.
What are the key properties of 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 441.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).