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

C13H19F3N4OS — CID 99828642

IUPAC(5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=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)/t9-/m0/s1
InChIKeyZRJIEFAXYHCWQH-VIFPVBQESA-N
MW336.38 g/mol
LogP2.48
Rot. Bonds2

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

(5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99828642) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID99828642
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name(5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CCSCCN1C(=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)/t9-/m0/s1
InChIKeyZRJIEFAXYHCWQH-VIFPVBQESA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide (CID 99828642) is (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CCSCCN1C(=O)NCc1cn(C)nc1C(F)(F)F.
What is the InChIKey of (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is ZRJIEFAXYHCWQH-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
(5S)-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 (5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99828642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).