N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide

C21H22ClN3O4S — CID 24570808

IUPACN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3C)n2)o1
InChIInChI=1S/C21H22ClN3O4S/c1-13-10-15(22)5-7-18(13)28-9-3-4-20(27)25-21-24-17(12-30-21)19-8-6-16(29-19)11-23-14(2)26/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyFHZPDCVISDDKMQ-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.80
Rot. Bonds9

About N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide

N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide (PubChem CID 24570808) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
PubChem CID24570808
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3C)n2)o1
InChIInChI=1S/C21H22ClN3O4S/c1-13-10-15(22)5-7-18(13)28-9-3-4-20(27)25-21-24-17(12-30-21)19-8-6-16(29-19)11-23-14(2)26/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyFHZPDCVISDDKMQ-UHFFFAOYSA-N
XLogP4.80
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chlorophenyl)butanamide
CID 47046898
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119696335
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3567605
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119696349
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-2-hydroxybenzamide
CID 18127839
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-thiophen-2-ylbutanamide
CID 42377650
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 18127807
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 51263114
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(4-tert-butylphenoxy)acetamide
CID 42378787
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 24644942
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide
CID 108762469
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-tert-butylsulfanylacetamide
CID 35889870

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide (CID 24570808) is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide is CC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3C)n2)o1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide?
The InChIKey is FHZPDCVISDDKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-13-10-15(22)5-7-18(13)28-9-3-4-20(27)25-21-24-17(12-30-21)19-8-6-16(29-19)11-23-14(2)26/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide?
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide has a molecular weight of 447.94 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide is sourced from PubChem (CID 24570808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).