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

C14H22N2O3S — CID 3466631

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

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

methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 3466631) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID3466631
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCCCCCCC(=O)Nc1nc(C)c(C(=O)OC)s1
InChIInChI=1S/C14H22N2O3S/c1-4-5-6-7-8-9-11(17)16-14-15-10(2)12(20-14)13(18)19-3/h4-9H2,1-3H3,(H,15,16,17)
InChIKeyOMACBPOBSRCLMJ-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-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
2-(hexanoylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 58719647
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60594501
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 5181179
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
propan-2-yl 2-[3-[butyl(methyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108795382
5-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 110442608
N-(5-chloro-4-methyl-1,3-thiazol-2-yl)pentanamide
CID 154106972

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate (CID 3466631) is methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate is CCCCCCCC(=O)Nc1nc(C)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is OMACBPOBSRCLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-5-6-7-8-9-11(17)16-14-15-10(2)12(20-14)13(18)19-3/h4-9H2,1-3H3,(H,15,16,17).
What are the key properties of methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(octanoylamino)-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 methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3466631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).