3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide

C18H16FN3O3S — CID 27310160

IUPAC3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(C(=O)CSc1nc2ccccc2o1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3S/c19-12-5-7-13(8-6-12)22(10-9-16(20)23)17(24)11-26-18-21-14-3-1-2-4-15(14)25-18/h1-8H,9-11H2,(H2,20,23)
InChIKeyIDCVAJZNFPWWFW-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.97
Rot. Bonds7

About 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide

3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide (PubChem CID 27310160) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
PubChem CID27310160
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(C(=O)CSc1nc2ccccc2o1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3S/c19-12-5-7-13(8-6-12)22(10-9-16(20)23)17(24)11-26-18-21-14-3-1-2-4-15(14)25-18/h1-8H,9-11H2,(H2,20,23)
InChIKeyIDCVAJZNFPWWFW-UHFFFAOYSA-N
XLogP2.97
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluoro-N-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)propanamide
CID 27325313
3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide
CID 24527121
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 26961526
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-(2-hydroxyethyl)acetamide
CID 110886515
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471530
3-(N-[2-(2-chlorophenyl)sulfanylacetyl]anilino)propanamide
CID 27312033
3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
CID 24528153
3-(N-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]anilino)propanamide
CID 27351178
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
3-(4-fluoro-N-(2-naphthalen-2-ylacetyl)anilino)propanamide
CID 134016137
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62817204
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 17403508

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide?
The IUPAC name of 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide (CID 27310160) is 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide?
The canonical SMILES for 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide is NC(=O)CCN(C(=O)CSc1nc2ccccc2o1)c1ccc(F)cc1.
What is the InChIKey of 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide?
The InChIKey is IDCVAJZNFPWWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c19-12-5-7-13(8-6-12)22(10-9-16(20)23)17(24)11-26-18-21-14-3-1-2-4-15(14)25-18/h1-8H,9-11H2,(H2,20,23).
What are the key properties of 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide?
3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide has a molecular weight of 373.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 27310160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).