ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

C18H30N2O3S — CID 7495483

IUPACethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCC[C@H](CC)C(=O)N(Cc1nc(C(=O)OCC)cs1)C(C)C
InChIInChI=1S/C18H30N2O3S/c1-6-9-10-14(7-2)17(21)20(13(4)5)11-16-19-15(12-24-16)18(22)23-8-3/h12-14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyMAPCGVOHLFUMRL-AWEZNQCLSA-N
MW354.52 g/mol
LogP4.27
Rot. Bonds10

About ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 7495483) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID7495483
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Nameethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCC[C@H](CC)C(=O)N(Cc1nc(C(=O)OCC)cs1)C(C)C
InChIInChI=1S/C18H30N2O3S/c1-6-9-10-14(7-2)17(21)20(13(4)5)11-16-19-15(12-24-16)18(22)23-8-3/h12-14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyMAPCGVOHLFUMRL-AWEZNQCLSA-N
XLogP4.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7360649
methyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7262156
ethyl 2-[[tert-butyl(2-chloropropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768162
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[(3-methoxybenzoyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196765
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
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
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate
CID 170970301
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-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (CID 7495483) is ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is CCCC[C@H](CC)C(=O)N(Cc1nc(C(=O)OCC)cs1)C(C)C.
What is the InChIKey of ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MAPCGVOHLFUMRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-6-9-10-14(7-2)17(21)20(13(4)5)11-16-19-15(12-24-16)18(22)23-8-3/h12-14H,6-11H2,1-5H3/t14-/m0/s1.
What are the key properties of ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 354.52 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7495483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).