1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea

C24H23N5O4S — CID 167777917

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea
SMILESCc1ccc2sc(CNC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2c1
InChIInChI=1S/C24H23N5O4S/c1-13-2-6-19-17(8-13)27-21(34-19)11-26-24(33)25-10-14-3-4-16-15(9-14)12-29(23(16)32)18-5-7-20(30)28-22(18)31/h2-4,6,8-9,18H,5,7,10-12H2,1H3,(H2,25,26,33)(H,28,30,31)
InChIKeyKBGKQVJRLFFFCG-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.37
Rot. Bonds5

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea (PubChem CID 167777917) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea
PubChem CID167777917
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea
SMILESCc1ccc2sc(CNC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2c1
InChIInChI=1S/C24H23N5O4S/c1-13-2-6-19-17(8-13)27-21(34-19)11-26-24(33)25-10-14-3-4-16-15(9-14)12-29(23(16)32)18-5-7-20(30)28-22(18)31/h2-4,6,8-9,18H,5,7,10-12H2,1H3,(H2,25,26,33)(H,28,30,31)
InChIKeyKBGKQVJRLFFFCG-UHFFFAOYSA-N
XLogP2.37
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717831
3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167974013
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide
CID 175954652
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]quinoxaline-2-carboxamide
CID 168880034
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)prop-2-ynamide
CID 167288623
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288650
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)urea
CID 170194655

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea (CID 167777917) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea is Cc1ccc2sc(CNC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2c1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea?
The InChIKey is KBGKQVJRLFFFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-13-2-6-19-17(8-13)27-21(34-19)11-26-24(33)25-10-14-3-4-16-15(9-14)12-29(23(16)32)18-5-7-20(30)28-22(18)31/h2-4,6,8-9,18H,5,7,10-12H2,1H3,(H2,25,26,33)(H,28,30,31).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea has a molecular weight of 477.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea is sourced from PubChem (CID 167777917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).