4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

C10H12F3N3O3S — CID 122094408

IUPAC4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1nc(CC(F)(F)F)cs1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)4-6-5-20-9(15-6)16-8(19)14-3-1-2-7(17)18/h5H,1-4H2,(H,17,18)(H2,14,15,16,19)
InChIKeyRWASXFLAQWXDIY-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.23
Rot. Bonds6

About 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (PubChem CID 122094408) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
PubChem CID122094408
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1nc(CC(F)(F)F)cs1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)4-6-5-20-9(15-6)16-8(19)14-3-1-2-7(17)18/h5H,1-4H2,(H,17,18)(H2,14,15,16,19)
InChIKeyRWASXFLAQWXDIY-UHFFFAOYSA-N
XLogP2.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221
3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074704
2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 113462949
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
4-[2-(2,2,2-trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087
1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47206096
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
methyl 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 115601152
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192939
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (CID 122094408) is 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1nc(CC(F)(F)F)cs1.
What is the InChIKey of 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
The InChIKey is RWASXFLAQWXDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c11-10(12,13)4-6-5-20-9(15-6)16-8(19)14-3-1-2-7(17)18/h5H,1-4H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?
4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122094408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).