ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C12H18F3N3O2S — CID 139564535

IUPACethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N[C@@H](CN)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-4-20-10(19)8-9(12(13,14)15)18-11(21-8)17-7(5-16)6(2)3/h6-7H,4-5,16H2,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyRDSBXYHTAYQVOP-ZETCQYMHSA-N
MW325.36 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 139564535) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID139564535
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Nameethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N[C@@H](CN)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-4-20-10(19)8-9(12(13,14)15)18-11(21-8)17-7(5-16)6(2)3/h6-7H,4-5,16H2,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyRDSBXYHTAYQVOP-ZETCQYMHSA-N
XLogP2.73
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 139564535) is ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N[C@@H](CN)C(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is RDSBXYHTAYQVOP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-4-20-10(19)8-9(12(13,14)15)18-11(21-8)17-7(5-16)6(2)3/h6-7H,4-5,16H2,1-3H3,(H,17,18)/t7-/m0/s1.
What are the key properties of ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139564535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).