2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide

C21H18N2O2S — CID 2891403

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1nc2ccccc2o1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2O2S/c1-2-19(26-21-23-17-11-5-6-13-18(17)25-21)20(24)22-16-12-7-9-14-8-3-4-10-15(14)16/h3-13,19H,2H2,1H3,(H,22,24)
InChIKeyGMPDEGXYTHPDRC-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.49
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide (PubChem CID 2891403) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
PubChem CID2891403
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1nc2ccccc2o1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2O2S/c1-2-19(26-21-23-17-11-5-6-13-18(17)25-21)20(24)22-16-12-7-9-14-8-3-4-10-15(14)16/h3-13,19H,2H2,1H3,(H,22,24)
InChIKeyGMPDEGXYTHPDRC-UHFFFAOYSA-N
XLogP5.49
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2,4-dimethoxyphenyl)butanamide
CID 23970274
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)butanamide
CID 23743056
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2891360
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2978758
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16539544
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 7464564
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide (CID 2891403) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide is CCC(Sc1nc2ccccc2o1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide?
The InChIKey is GMPDEGXYTHPDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-2-19(26-21-23-17-11-5-6-13-18(17)25-21)20(24)22-16-12-7-9-14-8-3-4-10-15(14)16/h3-13,19H,2H2,1H3,(H,22,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide has a molecular weight of 362.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide is sourced from PubChem (CID 2891403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).