3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide

C23H20N2O2S — CID 7980639

IUPAC3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
SMILESCc1ccc(Oc2ccc(NC(=O)CCc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C23H20N2O2S/c1-16-6-10-18(11-7-16)27-19-12-8-17(9-13-19)24-22(26)14-15-23-25-20-4-2-3-5-21(20)28-23/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyAFKVHZJSYJNJCW-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.97
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide (PubChem CID 7980639) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
PubChem CID7980639
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
SMILESCc1ccc(Oc2ccc(NC(=O)CCc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C23H20N2O2S/c1-16-6-10-18(11-7-16)27-19-12-8-17(9-13-19)24-22(26)14-15-23-25-20-4-2-3-5-21(20)28-23/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyAFKVHZJSYJNJCW-UHFFFAOYSA-N
XLogP5.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203
methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781761
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
3-(1,3-benzothiazol-2-yl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 17493962
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide (CID 7980639) is 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide is Cc1ccc(Oc2ccc(NC(=O)CCc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide?
The InChIKey is AFKVHZJSYJNJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-16-6-10-18(11-7-16)27-19-12-8-17(9-13-19)24-22(26)14-15-23-25-20-4-2-3-5-21(20)28-23/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide has a molecular weight of 388.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide is sourced from PubChem (CID 7980639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).