5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide

C13H19F3N4OS — CID 86819480

IUPAC5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCC1CCSCCN1C(=O)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C13H19F3N4OS/c1-9-3-5-22-6-4-20(9)12(21)17-7-10-8-19(2)18-11(10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,21)
InChIKeyZRJIEFAXYHCWQH-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.48
Rot. Bonds2

About 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide

5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 86819480) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID86819480
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCC1CCSCCN1C(=O)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C13H19F3N4OS/c1-9-3-5-22-6-4-20(9)12(21)17-7-10-8-19(2)18-11(10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,21)
InChIKeyZRJIEFAXYHCWQH-UHFFFAOYSA-N
XLogP2.48
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide (CID 86819480) is 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide is CC1CCSCCN1C(=O)NCc1cn(C)nc1C(F)(F)F.
What is the InChIKey of 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is ZRJIEFAXYHCWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-9-3-5-22-6-4-20(9)12(21)17-7-10-8-19(2)18-11(10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,21).
What are the key properties of 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 336.38 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 86819480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).