N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide

C22H23N3O2S — CID 55940464

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C22H23N3O2S/c1-15(2)21(27-18-10-5-3-8-16(18)14-23)22(26)24-13-7-12-20-25-17-9-4-6-11-19(17)28-20/h3-6,8-11,15,21H,7,12-13H2,1-2H3,(H,24,26)
InChIKeyGYCWODXMGNOUOK-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.32
Rot. Bonds8

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide (PubChem CID 55940464) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide
PubChem CID55940464
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C22H23N3O2S/c1-15(2)21(27-18-10-5-3-8-16(18)14-23)22(26)24-13-7-12-20-25-17-9-4-6-11-19(17)28-20/h3-6,8-11,15,21H,7,12-13H2,1-2H3,(H,24,26)
InChIKeyGYCWODXMGNOUOK-UHFFFAOYSA-N
XLogP4.32
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650040
4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
CID 55940470
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 55941076
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)acetamide
CID 86858145
cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
CID 100746043
(2S)-2-(2-cyanophenoxy)-3-methyl-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]butanamide
CID 100627691
2-(2-cyanophenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbutanamide
CID 55930035
2-(2-cyanophenoxy)-3-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 87040479
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
CID 131903948
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide (CID 55940464) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide is CC(C)C(Oc1ccccc1C#N)C(=O)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
The InChIKey is GYCWODXMGNOUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15(2)21(27-18-10-5-3-8-16(18)14-23)22(26)24-13-7-12-20-25-17-9-4-6-11-19(17)28-20/h3-6,8-11,15,21H,7,12-13H2,1-2H3,(H,24,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide has a molecular weight of 393.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide is sourced from PubChem (CID 55940464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).