2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide

C19H15BrN2O3S — CID 90576377

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2O3S/c20-14-6-5-7-15(12-14)24-11-4-3-10-21-18(23)13-26-19-22-16-8-1-2-9-17(16)25-19/h1-2,5-9,12H,10-11,13H2,(H,21,23)
InChIKeyRLIVARRTFZOMCB-UHFFFAOYSA-N
MW431.31 g/mol
LogP3.88
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide (PubChem CID 90576377) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide
PubChem CID90576377
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2O3S/c20-14-6-5-7-15(12-14)24-11-4-3-10-21-18(23)13-26-19-22-16-8-1-2-9-17(16)25-19/h1-2,5-9,12H,10-11,13H2,(H,21,23)
InChIKeyRLIVARRTFZOMCB-UHFFFAOYSA-N
XLogP3.88
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551752
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide
CID 60532547
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,5-dibromo-2-pyridinyl)acetamide
CID 1118802
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-methoxybenzohydrazide
CID 9471492
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 23932146
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
CID 90576513

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide (CID 90576377) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide is O=C(CSc1nc2ccccc2o1)NCC#CCOc1cccc(Br)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide?
The InChIKey is RLIVARRTFZOMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c20-14-6-5-7-15(12-14)24-11-4-3-10-21-18(23)13-26-19-22-16-8-1-2-9-17(16)25-19/h1-2,5-9,12H,10-11,13H2,(H,21,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide has a molecular weight of 431.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide is sourced from PubChem (CID 90576377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).