(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide

C12H14N2O2S — CID 9414816

IUPAC(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Sc1nc2ccccc2o1
InChIInChI=1S/C12H14N2O2S/c1-3-13-11(15)8(2)17-12-14-9-6-4-5-7-10(9)16-12/h4-8H,3H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyVNHLEXALHGWJHV-QMMMGPOBSA-N
MW250.32 g/mol
LogP2.44
Rot. Bonds4

About (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide (PubChem CID 9414816) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
PubChem CID9414816
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Sc1nc2ccccc2o1
InChIInChI=1S/C12H14N2O2S/c1-3-13-11(15)8(2)17-12-14-9-6-4-5-7-10(9)16-12/h4-8H,3H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyVNHLEXALHGWJHV-QMMMGPOBSA-N
XLogP2.44
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51233925
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 7464873
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756516
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide (CID 9414816) is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide is CCNC(=O)[C@H](C)Sc1nc2ccccc2o1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide?
The InChIKey is VNHLEXALHGWJHV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-13-11(15)8(2)17-12-14-9-6-4-5-7-10(9)16-12/h4-8H,3H2,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide?
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide has a molecular weight of 250.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide is sourced from PubChem (CID 9414816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).