methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate

C13H20N2O3S — CID 43431303

IUPACmethyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCCCCCC(=O)Nc1nc(CC(=O)OC)cs1
InChIInChI=1S/C13H20N2O3S/c1-3-4-5-6-7-11(16)15-13-14-10(9-19-13)8-12(17)18-2/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyDLGIUAHXQHPPSY-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.77
Rot. Bonds8

About methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 43431303) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID43431303
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCCCCCC(=O)Nc1nc(CC(=O)OC)cs1
InChIInChI=1S/C13H20N2O3S/c1-3-4-5-6-7-11(16)15-13-14-10(9-19-13)8-12(17)18-2/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyDLGIUAHXQHPPSY-UHFFFAOYSA-N
XLogP2.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.77
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 2-[2-(3-propoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62715992
methyl 2-[2-(3-methoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62589885
N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978
N-(4-methyl-1,3-thiazol-2-yl)tetradecanamide
CID 139176889
methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
CID 38984448
methyl 2-[2-[3-(4-methoxyphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 38987123
methyl 2-[2-[(2-methylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 61354731
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
methyl 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 43623058
methyl 2-[2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 8709347
N-(4-propan-2-yl-1,3-thiazol-2-yl)octanamide
CID 55555526
N-(4-ethyl-1,3-thiazol-2-yl)butanamide
CID 87065374

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate (CID 43431303) is methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate is CCCCCCC(=O)Nc1nc(CC(=O)OC)cs1.
What is the InChIKey of methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is DLGIUAHXQHPPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-4-5-6-7-11(16)15-13-14-10(9-19-13)8-12(17)18-2/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 284.38 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 43431303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).