methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate

C17H22N2O3S — CID 9221053

IUPACmethyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H22N2O3S/c1-22-17(21)9-3-2-6-12-18-15(20)10-11-16-19-13-7-4-5-8-14(13)23-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,20)
InChIKeyBLYPXVXCGURFBY-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.08
Rot. Bonds9

About methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate

methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate (PubChem CID 9221053) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
PubChem CID9221053
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namemethyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H22N2O3S/c1-22-17(21)9-3-2-6-12-18-15(20)10-11-16-19-13-7-4-5-8-14(13)23-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,20)
InChIKeyBLYPXVXCGURFBY-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.08
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

methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate
CID 9097395
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115699694
propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
CID 51256553
3-(1,3-benzothiazol-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 60654358
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate?
The IUPAC name of methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate (CID 9221053) is methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate?
The canonical SMILES for methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate?
The InChIKey is BLYPXVXCGURFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-22-17(21)9-3-2-6-12-18-15(20)10-11-16-19-13-7-4-5-8-14(13)23-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,20).
What are the key properties of methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate?
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate has a molecular weight of 334.44 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate is sourced from PubChem (CID 9221053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).