N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide

C21H25N3OS — CID 56541420

IUPACN-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
SMILESO=C(CCCCc1nc2ccccc2s1)NCCCNc1ccccc1
InChIInChI=1S/C21H25N3OS/c25-20(23-16-8-15-22-17-9-2-1-3-10-17)13-6-7-14-21-24-18-11-4-5-12-19(18)26-21/h1-5,9-12,22H,6-8,13-16H2,(H,23,25)
InChIKeyPITHTGIXORBUDY-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.63
Rot. Bonds10

About N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide

N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide (PubChem CID 56541420) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound NameN-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
PubChem CID56541420
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
SMILESO=C(CCCCc1nc2ccccc2s1)NCCCNc1ccccc1
InChIInChI=1S/C21H25N3OS/c25-20(23-16-8-15-22-17-9-2-1-3-10-17)13-6-7-14-21-24-18-11-4-5-12-19(18)26-21/h1-5,9-12,22H,6-8,13-16H2,(H,23,25)
InChIKeyPITHTGIXORBUDY-UHFFFAOYSA-N
XLogP4.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.63
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

3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 30249316
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
CID 51256553

Frequently Asked Questions

What is the IUPAC name of N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide (CID 56541420) is N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide is O=C(CCCCc1nc2ccccc2s1)NCCCNc1ccccc1.
What is the InChIKey of N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is PITHTGIXORBUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c25-20(23-16-8-15-22-17-9-2-1-3-10-17)13-6-7-14-21-24-18-11-4-5-12-19(18)26-21/h1-5,9-12,22H,6-8,13-16H2,(H,23,25).
What are the key properties of N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 367.52 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 56541420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).