2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

C18H18ClN3O4S — CID 56559392

IUPAC2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCN1C(=O)CCC1=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN3O4S/c19-12-2-4-13(5-3-12)26-10-15-21-14(11-27-15)18(25)20-8-1-9-22-16(23)6-7-17(22)24/h2-5,11H,1,6-10H2,(H,20,25)
InChIKeyWLOOVGCOSXIWJY-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.64
Rot. Bonds8

About 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 56559392) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
PubChem CID56559392
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCN1C(=O)CCC1=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN3O4S/c19-12-2-4-13(5-3-12)26-10-15-21-14(11-27-15)18(25)20-8-1-9-22-16(23)6-7-17(22)24/h2-5,11H,1,6-10H2,(H,20,25)
InChIKeyWLOOVGCOSXIWJY-UHFFFAOYSA-N
XLogP2.64
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.64
H-Bond Donors ≤ 51
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

2-[(4-chlorophenoxy)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 30892188
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2-[(4-chlorophenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 37155823
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
2-[(4-chlorophenoxy)methyl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 55532130
methyl 2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580661
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
2-[(4-fluorophenoxy)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 24712829
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46535966
2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 56576240
2-[(4-chlorophenoxy)methyl]-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 55767254

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (CID 56559392) is 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is O=C(NCCCN1C(=O)CCC1=O)c1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WLOOVGCOSXIWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c19-12-2-4-13(5-3-12)26-10-15-21-14(11-27-15)18(25)20-8-1-9-22-16(23)6-7-17(22)24/h2-5,11H,1,6-10H2,(H,20,25).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 407.88 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56559392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).