N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide

C18H18BrN3O3S — CID 166383774

IUPACN-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide
SMILESCCC(C(=O)Nc1ncc(Cc2cccc(Br)c2)s1)N1C(=O)CCC1=O
InChIInChI=1S/C18H18BrN3O3S/c1-2-14(22-15(23)6-7-16(22)24)17(25)21-18-20-10-13(26-18)9-11-4-3-5-12(19)8-11/h3-5,8,10,14H,2,6-7,9H2,1H3,(H,20,21,25)
InChIKeyIPHHJMTUGKKWJY-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.36
Rot. Bonds6

About N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide

N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide (PubChem CID 166383774) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide
PubChem CID166383774
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC NameN-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide
SMILESCCC(C(=O)Nc1ncc(Cc2cccc(Br)c2)s1)N1C(=O)CCC1=O
InChIInChI=1S/C18H18BrN3O3S/c1-2-14(22-15(23)6-7-16(22)24)17(25)21-18-20-10-13(26-18)9-11-4-3-5-12(19)8-11/h3-5,8,10,14H,2,6-7,9H2,1H3,(H,20,21,25)
InChIKeyIPHHJMTUGKKWJY-UHFFFAOYSA-N
XLogP3.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-methylanilino)acetamide
CID 7454421
4-amino-N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide;hydrochloride
CID 120590420
2-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4212019
(2S)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 58033052
3-amino-N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119752437
N-(5-benzyl-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 58033083
4-bromo-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 2130333
2-acetamido-3-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 45479114
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17404860
2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 17015927
N-(5-benzyl-1,3-thiazol-2-yl)-2-(3,5-dimethylphenoxy)butanamide
CID 17034463
2-acetamido-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43045656

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide?
The IUPAC name of N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide (CID 166383774) is N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide is CCC(C(=O)Nc1ncc(Cc2cccc(Br)c2)s1)N1C(=O)CCC1=O.
What is the InChIKey of N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide?
The InChIKey is IPHHJMTUGKKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-2-14(22-15(23)6-7-16(22)24)17(25)21-18-20-10-13(26-18)9-11-4-3-5-12(19)8-11/h3-5,8,10,14H,2,6-7,9H2,1H3,(H,20,21,25).
What are the key properties of N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide?
N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide has a molecular weight of 436.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 166383774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).