1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea

C19H20BrN5O3S — CID 108889908

IUPAC1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
SMILESCN1CCc2nc(NC(=O)NCCCN3C(=O)c4ccc(Br)cc4C3=O)sc2C1
InChIInChI=1S/C19H20BrN5O3S/c1-24-8-5-14-15(10-24)29-19(22-14)23-18(28)21-6-2-7-25-16(26)12-4-3-11(20)9-13(12)17(25)27/h3-4,9H,2,5-8,10H2,1H3,(H2,21,22,23,28)
InChIKeyPLNACYXMMIEJOA-UHFFFAOYSA-N
MW478.37 g/mol
LogP2.70
Rot. Bonds5

About 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea (PubChem CID 108889908) has the molecular formula C19H20BrN5O3S and a molecular weight of 478.37 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea.

Molecular Properties

Compound Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
PubChem CID108889908
Molecular FormulaC19H20BrN5O3S
Molecular Weight478.37 g/mol
Exact Mass477.05
IUPAC Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
SMILESCN1CCc2nc(NC(=O)NCCCN3C(=O)c4ccc(Br)cc4C3=O)sc2C1
InChIInChI=1S/C19H20BrN5O3S/c1-24-8-5-14-15(10-24)29-19(22-14)23-18(28)21-6-2-7-25-16(26)12-4-3-11(20)9-13(12)17(25)27/h3-4,9H,2,5-8,10H2,1H3,(H2,21,22,23,28)
InChIKeyPLNACYXMMIEJOA-UHFFFAOYSA-N
XLogP2.70
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108889918
3-bromo-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 27421670
1-[2-(3-chlorophenyl)ethyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 108901473
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
1-[(4-chlorophenyl)methyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 108899284
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
CID 108889921
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
CID 108889840
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(3-butoxypropyl)urea
CID 108889738

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?
The IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea (CID 108889908) is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea.
What is the SMILES notation for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?
The canonical SMILES for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea is CN1CCc2nc(NC(=O)NCCCN3C(=O)c4ccc(Br)cc4C3=O)sc2C1.
What is the InChIKey of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?
The InChIKey is PLNACYXMMIEJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O3S/c1-24-8-5-14-15(10-24)29-19(22-14)23-18(28)21-6-2-7-25-16(26)12-4-3-11(20)9-13(12)17(25)27/h3-4,9H,2,5-8,10H2,1H3,(H2,21,22,23,28).
What are the key properties of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea?
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea has a molecular weight of 478.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea is sourced from PubChem (CID 108889908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).