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

C13H19F3N4OS — CID 99828641

IUPAC(5R)-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-/m1/s1
InChIKeyZRJIEFAXYHCWQH-SECBINFHSA-N
MW336.38 g/mol
LogP2.48
Rot. Bonds2

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

(5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99828641) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID99828641
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name(5R)-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-/m1/s1
InChIKeyZRJIEFAXYHCWQH-SECBINFHSA-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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Related Compounds

N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71868113
1-(3-Methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
CID 75386709
5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 86819480
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96520389
N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96520390
(5S)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 99828642
1-[(1,5-Dimethylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 103859067
1-[(1,3-Dimethylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 104538474
2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109484953
2-ethyl-N'-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
CID 109484954
N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486417
N,2-diethyl-N'-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thiomorpholine-4-carboximidamide
CID 109486418

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide (CID 99828641) is (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5R)-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 (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is ZRJIEFAXYHCWQH-SECBINFHSA-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-/m1/s1.
What are the key properties of (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide?
(5R)-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 (5R)-5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99828641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).