N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide

C12H14N2O2S — CID 130472766

IUPACN-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide
SMILESCSc1nc2ccc(C(C)NC(C)=O)cc2o1
InChIInChI=1S/C12H14N2O2S/c1-7(13-8(2)15)9-4-5-10-11(6-9)16-12(14-10)17-3/h4-7H,1-3H3,(H,13,15)
InChIKeyQHQTVWKCLOWNHH-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.75
Rot. Bonds3

About N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide

N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide (PubChem CID 130472766) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide
PubChem CID130472766
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide
SMILESCSc1nc2ccc(C(C)NC(C)=O)cc2o1
InChIInChI=1S/C12H14N2O2S/c1-7(13-8(2)15)9-4-5-10-11(6-9)16-12(14-10)17-3/h4-7H,1-3H3,(H,13,15)
InChIKeyQHQTVWKCLOWNHH-UHFFFAOYSA-N
XLogP2.75
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
[1-[6-[(1S)-1-acetamidoethyl]-1,3-benzoxazol-2-yl]azetidin-3-yl] methanesulfonate
CID 125463969
N-[1-[2-[5-(3-hydroxyphenoxy)-2-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472684
N-[1-(6-bromonaphthalen-2-yl)ethyl]acetamide
CID 68760589
N-[1-[2-[3-(3-butoxyphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472776
N-[1-[2-[5-[3-(2-methoxyethoxy)phenoxy]-2-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472858
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359047
N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472842
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7963348
N-[1-[2-[4-[3-(cyclopropylmethoxy)phenoxy]-2-ethylphenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472709
1-(methylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 116955902

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide?
The IUPAC name of N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide (CID 130472766) is N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide.
What is the SMILES notation for N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide?
The canonical SMILES for N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide is CSc1nc2ccc(C(C)NC(C)=O)cc2o1.
What is the InChIKey of N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide?
The InChIKey is QHQTVWKCLOWNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7(13-8(2)15)9-4-5-10-11(6-9)16-12(14-10)17-3/h4-7H,1-3H3,(H,13,15).
What are the key properties of N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide?
N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide has a molecular weight of 250.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide is sourced from PubChem (CID 130472766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).