N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide

C24H19N3O2S — CID 16547430

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N3O2S/c1-16(29-20-12-8-18(15-25)9-13-20)24(28)26-19-10-6-17(7-11-19)14-23-27-21-4-2-3-5-22(21)30-23/h2-13,16H,14H2,1H3,(H,26,28)
InChIKeyOGFUVSJGZHKBMP-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.16
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide (PubChem CID 16547430) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
PubChem CID16547430
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N3O2S/c1-16(29-20-12-8-18(15-25)9-13-20)24(28)26-19-10-6-17(7-11-19)14-23-27-21-4-2-3-5-22(21)30-23/h2-13,16H,14H2,1H3,(H,26,28)
InChIKeyOGFUVSJGZHKBMP-UHFFFAOYSA-N
XLogP5.16
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
CID 8699402
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627
(2R)-2-(4-cyanophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 2541572
(2S)-2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 9412867
2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 78762344
[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 4804277

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide (CID 16547430) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide is CC(Oc1ccc(C#N)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide?
The InChIKey is OGFUVSJGZHKBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-16(29-20-12-8-18(15-25)9-13-20)24(28)26-19-10-6-17(7-11-19)14-23-27-21-4-2-3-5-22(21)30-23/h2-13,16H,14H2,1H3,(H,26,28).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide has a molecular weight of 413.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide is sourced from PubChem (CID 16547430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).