N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide

C14H14BrClN2O2S — CID 145420176

IUPACN-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ncc(Br)s2)ccc1Cl
InChIInChI=1S/C14H14BrClN2O2S/c1-9-7-10(4-5-11(9)16)20-6-2-3-13(19)18-14-17-8-12(15)21-14/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyLPJBTTAJGCQDJA-UHFFFAOYSA-N
MW389.70 g/mol
LogP4.67
Rot. Bonds6

About N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide

N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide (PubChem CID 145420176) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide
PubChem CID145420176
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ncc(Br)s2)ccc1Cl
InChIInChI=1S/C14H14BrClN2O2S/c1-9-7-10(4-5-11(9)16)20-6-2-3-13(19)18-14-17-8-12(15)21-14/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyLPJBTTAJGCQDJA-UHFFFAOYSA-N
XLogP4.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide (CID 145420176) is N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide is Cc1cc(OCCCC(=O)Nc2ncc(Br)s2)ccc1Cl.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide?
The InChIKey is LPJBTTAJGCQDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c1-9-7-10(4-5-11(9)16)20-6-2-3-13(19)18-14-17-8-12(15)21-14/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide?
N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide has a molecular weight of 389.70 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-4-(4-chloro-3-methylphenoxy)butanamide is sourced from PubChem (CID 145420176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).