(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C20H22N2O2S — CID 7756516

IUPAC(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nc2ccccc2o1
InChIInChI=1S/C20H22N2O2S/c1-12(2)15-9-7-8-13(3)18(15)22-19(23)14(4)25-20-21-16-10-5-6-11-17(16)24-20/h5-12,14H,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyNEALMXFGEGYTFW-AWEZNQCLSA-N
MW354.48 g/mol
LogP5.38
Rot. Bonds5

About (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 7756516) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID7756516
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nc2ccccc2o1
InChIInChI=1S/C20H22N2O2S/c1-12(2)15-9-7-8-13(3)18(15)22-19(23)14(4)25-20-21-16-10-5-6-11-17(16)24-20/h5-12,14H,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyNEALMXFGEGYTFW-AWEZNQCLSA-N
XLogP5.38
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide
CID 42940906
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756921
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 7464873
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
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-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 7756516) is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nc2ccccc2o1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is NEALMXFGEGYTFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12(2)15-9-7-8-13(3)18(15)22-19(23)14(4)25-20-21-16-10-5-6-11-17(16)24-20/h5-12,14H,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 354.48 g/mol, XLogP of 5.38, 5 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-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 7756516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).