2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide

C10H14F3N3OS — CID 113327458

IUPAC2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)NCCCC(F)(F)F)cs1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)3-1-5-15-9(17)7-6-18-8(16-7)2-4-14/h6H,1-5,14H2,(H,15,17)
InChIKeyOTDKQPDCDDAUQG-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.72
Rot. Bonds6

About 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide (PubChem CID 113327458) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide
PubChem CID113327458
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)NCCCC(F)(F)F)cs1
InChIInChI=1S/C10H14F3N3OS/c11-10(12,13)3-1-5-15-9(17)7-6-18-8(16-7)2-4-14/h6H,1-5,14H2,(H,15,17)
InChIKeyOTDKQPDCDDAUQG-UHFFFAOYSA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622750
2-amino-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide
CID 115519247
2-(2-aminoethyl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3-thiazole-4-carboxamide
CID 120646096
2-(2-aminoethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 120634282
2-(2-aminoethyl)-N-(5-hydroxy-4-methylpentyl)-1,3-thiazole-4-carboxamide
CID 106161222
2-(2-aminoethyl)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
CID 66388359
2-(2-aminoethyl)-N-(3-ethenoxypropyl)-1,3-thiazole-4-carboxamide
CID 66391059
2-(2-aminoethyl)-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 66373431
2-(2-aminoethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 106047628
methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate
CID 120617892
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide (CID 113327458) is 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide is NCCc1nc(C(=O)NCCCC(F)(F)F)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OTDKQPDCDDAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c11-10(12,13)3-1-5-15-9(17)7-6-18-8(16-7)2-4-14/h6H,1-5,14H2,(H,15,17).
What are the key properties of 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 281.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 113327458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).