propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate

C18H24N2O3S — CID 51256553

IUPACpropan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C18H24N2O3S/c1-13(2)23-18(22)11-12-19-16(21)9-5-6-10-17-20-14-7-3-4-8-15(14)24-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,19,21)
InChIKeyVHEFHSVZGXJQLL-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.47
Rot. Bonds9

About propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate

propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate (PubChem CID 51256553) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
PubChem CID51256553
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Namepropan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C18H24N2O3S/c1-13(2)23-18(22)11-12-19-16(21)9-5-6-10-17-20-14-7-3-4-8-15(14)24-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,19,21)
InChIKeyVHEFHSVZGXJQLL-UHFFFAOYSA-N
XLogP3.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.47
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

3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
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
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate?
The IUPAC name of propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate (CID 51256553) is propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate is CC(C)OC(=O)CCNC(=O)CCCCc1nc2ccccc2s1.
What is the InChIKey of propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate?
The InChIKey is VHEFHSVZGXJQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13(2)23-18(22)11-12-19-16(21)9-5-6-10-17-20-14-7-3-4-8-15(14)24-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,19,21).
What are the key properties of propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate?
propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate has a molecular weight of 348.47 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate is sourced from PubChem (CID 51256553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).