ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate

C14H22N2O3S — CID 4072445

IUPACethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCC(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C14H22N2O3S/c1-4-6-7-8-9-11(17)16-14-15-10(3)12(20-14)13(18)19-5-2/h4-9H2,1-3H3,(H,15,16,17)
InChIKeyRWCYQDKJXBWHLL-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.54
Rot. Bonds8

About ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4072445) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4072445
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCC(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C14H22N2O3S/c1-4-6-7-8-9-11(17)16-14-15-10(3)12(20-14)13(18)19-5-2/h4-9H2,1-3H3,(H,15,16,17)
InChIKeyRWCYQDKJXBWHLL-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.54
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 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
2-(hexanoylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 58719647
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 4-methyl-2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17256973
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41086947
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[3-(4-ethylphenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108807240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 4072445) is ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate is CCCCCCC(=O)Nc1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RWCYQDKJXBWHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-6-7-8-9-11(17)16-14-15-10(3)12(20-14)13(18)19-5-2/h4-9H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4072445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).