N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide

C17H14BrClN2O2S — CID 55318304

IUPACN-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H14BrClN2O2S/c1-21(9-11-4-2-3-5-13(11)18)16(22)10-24-17-20-14-8-12(19)6-7-15(14)23-17/h2-8H,9-10H2,1H3
InChIKeyQNSWCJQNQTXTHI-UHFFFAOYSA-N
MW425.74 g/mol
LogP4.99
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 55318304) has the molecular formula C17H14BrClN2O2S and a molecular weight of 425.74 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
PubChem CID55318304
Molecular FormulaC17H14BrClN2O2S
Molecular Weight425.74 g/mol
Exact Mass423.96
IUPAC NameN-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H14BrClN2O2S/c1-21(9-11-4-2-3-5-13(11)18)16(22)10-24-17-20-14-8-12(19)6-7-15(14)23-17/h2-8H,9-10H2,1H3
InChIKeyQNSWCJQNQTXTHI-UHFFFAOYSA-N
XLogP4.99
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 95306094
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CID 7963506
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 7963499
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 95306501
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 23768615
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
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2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
CID 155522538
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide (CID 55318304) is N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide is CN(Cc1ccccc1Br)C(=O)CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is QNSWCJQNQTXTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2S/c1-21(9-11-4-2-3-5-13(11)18)16(22)10-24-17-20-14-8-12(19)6-7-15(14)23-17/h2-8H,9-10H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 425.74 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 55318304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).