N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide

C13H18F3N3OS — CID 71867571

IUPACN-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide
SMILESO=C(NCCc1nc(C(F)(F)F)cs1)N1CCCCCC1
InChIInChI=1S/C13H18F3N3OS/c14-13(15,16)10-9-21-11(18-10)5-6-17-12(20)19-7-3-1-2-4-8-19/h9H,1-8H2,(H,17,20)
InChIKeyMAHLBTSWNBPDDU-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.29
Rot. Bonds3

About N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide

N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide (PubChem CID 71867571) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide
PubChem CID71867571
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC NameN-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide
SMILESO=C(NCCc1nc(C(F)(F)F)cs1)N1CCCCCC1
InChIInChI=1S/C13H18F3N3OS/c14-13(15,16)10-9-21-11(18-10)5-6-17-12(20)19-7-3-1-2-4-8-19/h9H,1-8H2,(H,17,20)
InChIKeyMAHLBTSWNBPDDU-UHFFFAOYSA-N
XLogP3.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122004458
3-hydroxy-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxamide
CID 111509236
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111478527
(3R)-4-[(2R)-2-hydroxypropyl]-3-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboxamide
CID 97334592
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 100651064
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688431
4-propan-2-yl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxamide
CID 126770233
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperidine-2-carboxamide
CID 119335999
(3S)-1-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125511
4-acetyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 71993341
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide (CID 71867571) is N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide is O=C(NCCc1nc(C(F)(F)F)cs1)N1CCCCCC1.
What is the InChIKey of N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide?
The InChIKey is MAHLBTSWNBPDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c14-13(15,16)10-9-21-11(18-10)5-6-17-12(20)19-7-3-1-2-4-8-19/h9H,1-8H2,(H,17,20).
What are the key properties of N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide?
N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide is sourced from PubChem (CID 71867571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).