N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide

C17H21N5O2S — CID 55853602

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCCc1noc(CCCC(=O)NCCNc2nc3ccccc3s2)n1
InChIInChI=1S/C17H21N5O2S/c1-2-14-21-16(24-22-14)9-5-8-15(23)18-10-11-19-17-20-12-6-3-4-7-13(12)25-17/h3-4,6-7H,2,5,8-11H2,1H3,(H,18,23)(H,19,20)
InChIKeyFXPBXHUZKYUEES-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.79
Rot. Bonds9

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 55853602) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID55853602
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCCc1noc(CCCC(=O)NCCNc2nc3ccccc3s2)n1
InChIInChI=1S/C17H21N5O2S/c1-2-14-21-16(24-22-14)9-5-8-15(23)18-10-11-19-17-20-12-6-3-4-7-13(12)25-17/h3-4,6-7H,2,5,8-11H2,1H3,(H,18,23)(H,19,20)
InChIKeyFXPBXHUZKYUEES-UHFFFAOYSA-N
XLogP2.79
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
CID 56546359
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55635604
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[(2-methoxynaphthalen-1-yl)methyl]butanamide
CID 55828587
N-[2-(ethylamino)ethyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butanamide;hydrochloride
CID 119508746
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 70770521
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 47027911
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide (CID 55853602) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide is CCc1noc(CCCC(=O)NCCNc2nc3ccccc3s2)n1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is FXPBXHUZKYUEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-2-14-21-16(24-22-14)9-5-8-15(23)18-10-11-19-17-20-12-6-3-4-7-13(12)25-17/h3-4,6-7H,2,5,8-11H2,1H3,(H,18,23)(H,19,20).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 359.46 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 55853602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).