ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C21H34N2O3S — CID 7360649

IUPACethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCC[C@@H](CC)C(=O)N(Cc1nc(C(=O)OCC)cs1)C1CCCCC1
InChIInChI=1S/C21H34N2O3S/c1-4-7-11-16(5-2)20(24)23(17-12-9-8-10-13-17)14-19-22-18(15-27-19)21(25)26-6-3/h15-17H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyMDMBPAGMYFAAKT-MRXNPFEDSA-N
MW394.58 g/mol
LogP5.20
Rot. Bonds10

About ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 7360649) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID7360649
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Nameethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCC[C@@H](CC)C(=O)N(Cc1nc(C(=O)OCC)cs1)C1CCCCC1
InChIInChI=1S/C21H34N2O3S/c1-4-7-11-16(5-2)20(24)23(17-12-9-8-10-13-17)14-19-22-18(15-27-19)21(25)26-6-3/h15-17H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyMDMBPAGMYFAAKT-MRXNPFEDSA-N
XLogP5.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7262156
ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 7495483
ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 5018167
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013
ethyl 2-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196655
ethyl 2-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196790
ethyl 2-[[cyclohexyl(methylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767655
ethyl 2-[[cyclohexyl-(3-fluorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196722
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7271046
ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198204
ethyl 2-[[tert-butyl(2-chloropropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 7360649) is ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCCC[C@@H](CC)C(=O)N(Cc1nc(C(=O)OCC)cs1)C1CCCCC1.
What is the InChIKey of ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MDMBPAGMYFAAKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-4-7-11-16(5-2)20(24)23(17-12-9-8-10-13-17)14-19-22-18(15-27-19)21(25)26-6-3/h15-17H,4-14H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7360649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).