ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate

C18H30N2O3S — CID 3525760

IUPACethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCC(=O)N(Cc1nc(C(=O)OCC)cs1)C(C)C
InChIInChI=1S/C18H30N2O3S/c1-5-7-8-9-10-11-17(21)20(14(3)4)12-16-19-15(13-24-16)18(22)23-6-2/h13-14H,5-12H2,1-4H3
InChIKeyPFTHMJXOPVXNSF-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.42
Rot. Bonds11

About ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3525760) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3525760
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Nameethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCC(=O)N(Cc1nc(C(=O)OCC)cs1)C(C)C
InChIInChI=1S/C18H30N2O3S/c1-5-7-8-9-10-11-17(21)20(14(3)4)12-16-19-15(13-24-16)18(22)23-6-2/h13-14H,5-12H2,1-4H3
InChIKeyPFTHMJXOPVXNSF-UHFFFAOYSA-N
XLogP4.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 3399602
ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 7495483
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
ethyl 2-[[(3-methoxybenzoyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196765
ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198286
ethyl 2-[[3-hydroxypropyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 126802381
2-[[propanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 810497
ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3525760) is ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCCCC(=O)N(Cc1nc(C(=O)OCC)cs1)C(C)C.
What is the InChIKey of ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PFTHMJXOPVXNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-5-7-8-9-10-11-17(21)20(14(3)4)12-16-19-15(13-24-16)18(22)23-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 354.52 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3525760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).