4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide

C19H17BrClN3O2S — CID 108770983

IUPAC4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C19H17BrClN3O2S/c20-14-5-6-17(16(21)9-14)26-8-2-4-18(25)23-11-15-12-27-19(24-15)13-3-1-7-22-10-13/h1,3,5-7,9-10,12H,2,4,8,11H2,(H,23,25)
InChIKeyPZRQYGZCEFEJRV-UHFFFAOYSA-N
MW466.79 g/mol
LogP5.10
Rot. Bonds8

About 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide

4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide (PubChem CID 108770983) has the molecular formula C19H17BrClN3O2S and a molecular weight of 466.79 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
PubChem CID108770983
Molecular FormulaC19H17BrClN3O2S
Molecular Weight466.79 g/mol
Exact Mass464.99
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C19H17BrClN3O2S/c20-14-5-6-17(16(21)9-14)26-8-2-4-18(25)23-11-15-12-27-19(24-15)13-3-1-7-22-10-13/h1,3,5-7,9-10,12H,2,4,8,11H2,(H,23,25)
InChIKeyPZRQYGZCEFEJRV-UHFFFAOYSA-N
XLogP5.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108748995
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094
N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926620
5-oxo-5-phenyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pentanamide
CID 108749073
3-(2-chlorophenoxy)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 108811093
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108810268
4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108771002
N-(3-chloro-4-methoxyphenyl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanamide
CID 110329941
2-(2-tert-butyl-4-methylphenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108770965
N-[(3-methoxy-4-propoxyphenyl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55635271
4-chloro-N-[2-oxo-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]ethyl]benzamide
CID 108770883
3-phenoxy-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 112500659

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide (CID 108770983) is 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide is O=C(CCCOc1ccc(Br)cc1Cl)NCc1csc(-c2cccnc2)n1.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
The InChIKey is PZRQYGZCEFEJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O2S/c20-14-5-6-17(16(21)9-14)26-8-2-4-18(25)23-11-15-12-27-19(24-15)13-3-1-7-22-10-13/h1,3,5-7,9-10,12H,2,4,8,11H2,(H,23,25).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide?
4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide has a molecular weight of 466.79 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide is sourced from PubChem (CID 108770983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).