N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide

C22H21ClFN3O2S — CID 27993119

IUPACN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)Cc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C22H21ClFN3O2S/c1-14(28)25-11-3-4-15-7-9-16(10-8-15)20-13-30-22(26-20)27-21(29)12-17-18(23)5-2-6-19(17)24/h2,5-10,13H,3-4,11-12H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyAQSJSBZQFWCJCN-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.85
Rot. Bonds8

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide (PubChem CID 27993119) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide
PubChem CID27993119
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)Cc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C22H21ClFN3O2S/c1-14(28)25-11-3-4-15-7-9-16(10-8-15)20-13-30-22(26-20)27-21(29)12-17-18(23)5-2-6-19(17)24/h2,5-10,13H,3-4,11-12H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyAQSJSBZQFWCJCN-UHFFFAOYSA-N
XLogP4.85
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
2-(2,6-dichlorophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7948094
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 36531308
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(2-oxo-1-pyridinyl)propanamide
CID 78863437
2-(2-chloro-6-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 4800248
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-amino-3-methoxybutanamide;hydrochloride
CID 120587262
4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 112773146
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 55495057
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 27993083
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 119271989
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide (CID 27993119) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cc3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The InChIKey is AQSJSBZQFWCJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-14(28)25-11-3-4-15-7-9-16(10-8-15)20-13-30-22(26-20)27-21(29)12-17-18(23)5-2-6-19(17)24/h2,5-10,13H,3-4,11-12H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide has a molecular weight of 445.95 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide is sourced from PubChem (CID 27993119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).