2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide

C15H13BrN2O2S — CID 47042188

IUPAC2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C15H13BrN2O2S/c1-18(8-11-6-10(16)9-21-11)15(19)7-13-12-4-2-3-5-14(12)20-17-13/h2-6,9H,7-8H2,1H3
InChIKeyXXDAKSDYANCNFF-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.85
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide

2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide (PubChem CID 47042188) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
PubChem CID47042188
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C15H13BrN2O2S/c1-18(8-11-6-10(16)9-21-11)15(19)7-13-12-4-2-3-5-14(12)20-17-13/h2-6,9H,7-8H2,1H3
InChIKeyXXDAKSDYANCNFF-UHFFFAOYSA-N
XLogP3.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
2-(1,2-benzoxazol-3-yl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide
CID 63398289
2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 113337577
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107026055
N-(1-aminopropan-2-yl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 119585056
N-(4-aminocyclohexyl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 79113125
2-(1,2-benzoxazol-3-yl)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119444392
2-(1,2-benzoxazol-3-yl)-N,N-bis(2-methoxyethyl)acetamide
CID 86907964
2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid
CID 54901072
2-(1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572973
2-(5-amino-2-pyridinyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
CID 107338022

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide (CID 47042188) is 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide is CN(Cc1cc(Br)cs1)C(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
The InChIKey is XXDAKSDYANCNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-18(8-11-6-10(16)9-21-11)15(19)7-13-12-4-2-3-5-14(12)20-17-13/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide?
2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide has a molecular weight of 365.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 47042188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).