N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide

C20H20ClN3O2S — CID 46823942

IUPACN-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C20H20ClN3O2S/c21-15-9-7-14(8-10-15)20(26)23-12-3-6-18(25)22-13-11-19-24-16-4-1-2-5-17(16)27-19/h1-2,4-5,7-10H,3,6,11-13H2,(H,22,25)(H,23,26)
InChIKeyFUCVZNCDUYGLNK-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.82
Rot. Bonds8

About N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide

N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide (PubChem CID 46823942) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
PubChem CID46823942
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C20H20ClN3O2S/c21-15-9-7-14(8-10-15)20(26)23-12-3-6-18(25)22-13-11-19-24-16-4-1-2-5-17(16)27-19/h1-2,4-5,7-10H,3,6,11-13H2,(H,22,25)(H,23,26)
InChIKeyFUCVZNCDUYGLNK-UHFFFAOYSA-N
XLogP3.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide
CID 55904712
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
N-[3-[2-(1,3-benzothiazol-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 39966747
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 86912815
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide (CID 46823942) is N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide?
The InChIKey is FUCVZNCDUYGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-15-9-7-14(8-10-15)20(26)23-12-3-6-18(25)22-13-11-19-24-16-4-1-2-5-17(16)27-19/h1-2,4-5,7-10H,3,6,11-13H2,(H,22,25)(H,23,26).
What are the key properties of N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide?
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide has a molecular weight of 401.92 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide is sourced from PubChem (CID 46823942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).