4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C14H18F3N3O5S — CID 167826495

IUPAC4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)NC1CCC(C(=O)O)CC1)c1ccns1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3S.C2HF3O2/c13-10(9-5-6-14-19-9)11(16)15-8-3-1-7(2-4-8)12(17)18;3-2(4,5)1(6)7/h5-8,10H,1-4,13H2,(H,15,16)(H,17,18);(H,6,7)
InChIKeySYLWLAZDPWUYNQ-UHFFFAOYSA-N
MW397.38 g/mol
LogP1.54
Rot. Bonds4

About 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167826495) has the molecular formula C14H18F3N3O5S and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167826495
Molecular FormulaC14H18F3N3O5S
Molecular Weight397.38 g/mol
Exact Mass397.09
IUPAC Name4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)NC1CCC(C(=O)O)CC1)c1ccns1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3S.C2HF3O2/c13-10(9-5-6-14-19-9)11(16)15-8-3-1-7(2-4-8)12(17)18;3-2(4,5)1(6)7/h5-8,10H,1-4,13H2,(H,15,16)(H,17,18);(H,6,7)
InChIKeySYLWLAZDPWUYNQ-UHFFFAOYSA-N
XLogP1.54
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 14788218
N-cyclopropyl-1,2-thiazole-5-carboxamide
CID 110692070
3-[(2-amino-2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 115287229
4-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 61160281
3-[[2-amino-2-(4-methylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 103869698
2-amino-N-cyclopropyl-2-(furan-2-yl)acetamide;hydrochloride
CID 130608029
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 79805526
2-amino-N-(4-aminocyclohexyl)-2-thiophen-2-ylacetamide
CID 113279219
2-amino-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 83533215
4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
CID 119230390
2-amino-N-cyclopropyl-2-(furan-2-yl)acetamide
CID 83529933
cis-(1R,3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 106322850

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167826495) is 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is NC(C(=O)NC1CCC(C(=O)O)CC1)c1ccns1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SYLWLAZDPWUYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S.C2HF3O2/c13-10(9-5-6-14-19-9)11(16)15-8-3-1-7(2-4-8)12(17)18;3-2(4,5)1(6)7/h5-8,10H,1-4,13H2,(H,15,16)(H,17,18);(H,6,7).
What are the key properties of 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 397.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-2-(1,2-thiazol-5-yl)acetyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).