N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide

C12H18F3N5OS — CID 21298740

IUPACN-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide
SMILESCC(=O)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N5OS/c1-8(21)17-5-3-2-4-9-6-22-11(19-9)20-10(16)18-7-12(13,14)15/h6H,2-5,7H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyIHBCKBDJTATIDP-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.89
Rot. Bonds7

About N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide

N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide (PubChem CID 21298740) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide
PubChem CID21298740
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC NameN-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide
SMILESCC(=O)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N5OS/c1-8(21)17-5-3-2-4-9-6-22-11(19-9)20-10(16)18-7-12(13,14)15/h6H,2-5,7H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyIHBCKBDJTATIDP-UHFFFAOYSA-N
XLogP1.89
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]acetamide
CID 95828294
3-{2-[(cyclohexylcarbamoyl)amino]-1,3-thiazol-4-yl}-N-methylpropanamide
CID 27377329
3-[(4-butan-2-yl-1,3-thiazol-2-yl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 71864253
2-[(4-butan-2-yl-1,3-thiazol-2-yl)carbamoylamino]-N-methylacetamide
CID 72117315
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-pyrrolidin-1-ylacetamide
CID 91770106
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(ethylthio)acetamide
CID 91777362
N-methyl-3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxamide
CID 13883803
1-[4-[4-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186927
1-[4-[5-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]pentyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186928
N-methyl-5-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-yl]valeramide
CID 20202817
N-methyl-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
CID 20202825
N-methyl-3-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-ylmethylthio]propionamide
CID 20202831

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide?
The IUPAC name of N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide (CID 21298740) is N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide?
The canonical SMILES for N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide is CC(=O)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide?
The InChIKey is IHBCKBDJTATIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c1-8(21)17-5-3-2-4-9-6-22-11(19-9)20-10(16)18-7-12(13,14)15/h6H,2-5,7H2,1H3,(H,17,21)(H3,16,18,19,20).
What are the key properties of N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide?
N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide has a molecular weight of 337.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]acetamide is sourced from PubChem (CID 21298740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).