(1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide

C14H23F3N2O2S — CID 129432123

IUPAC(1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O2S/c1-9-10(2)22(21)7-6-19(9)13(20)18-12-5-3-4-11(8-12)14(15,16)17/h9-12H,3-8H2,1-2H3,(H,18,20)/t9-,10+,11+,12+,22+/m1/s1
InChIKeyCIIJCJIUSRRBJL-WMDYREEDSA-N
MW340.41 g/mol
LogP2.66
Rot. Bonds1

About (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide

(1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide (PubChem CID 129432123) has the molecular formula C14H23F3N2O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide
PubChem CID129432123
Molecular FormulaC14H23F3N2O2S
Molecular Weight340.41 g/mol
Exact Mass340.14
IUPAC Name(1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O2S/c1-9-10(2)22(21)7-6-19(9)13(20)18-12-5-3-4-11(8-12)14(15,16)17/h9-12H,3-8H2,1-2H3,(H,18,20)/t9-,10+,11+,12+,22+/m1/s1
InChIKeyCIIJCJIUSRRBJL-WMDYREEDSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide with MolForge

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Related Compounds

(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]cyclobutanecarboxamide
CID 94606396
4-(2-amino-2-oxoethyl)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]piperidine-1-carboxamide
CID 94050688
cis-(1R,2S)-2-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124833159
2-(4-aminopiperidin-1-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 79322864
N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 146109434
2-amino-3,3-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 76887112
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55526270
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 62852011
4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
CID 55517058
4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702556
4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702550

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide (CID 129432123) is (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide is C[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is CIIJCJIUSRRBJL-WMDYREEDSA-N. The full InChI is InChI=1S/C14H23F3N2O2S/c1-9-10(2)22(21)7-6-19(9)13(20)18-12-5-3-4-11(8-12)14(15,16)17/h9-12H,3-8H2,1-2H3,(H,18,20)/t9-,10+,11+,12+,22+/m1/s1.
What are the key properties of (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide?
(1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2,3-dimethyl-1-oxo-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 129432123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).