(1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide

C17H26N2O2S — CID 129432193

IUPAC(1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)N2CC[S@](=O)[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C17H26N2O2S/c1-11-6-7-12(2)16(10-11)13(3)18-17(20)19-8-9-22(21)15(5)14(19)4/h6-7,10,13-15H,8-9H2,1-5H3,(H,18,20)/t13-,14+,15-,22-/m0/s1
InChIKeyMEQYLQFEIRAROV-RPHLEKHZSA-N
MW322.47 g/mol
LogP2.92
Rot. Bonds2

About (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide

(1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 129432193) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
PubChem CID129432193
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)N2CC[S@](=O)[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C17H26N2O2S/c1-11-6-7-12(2)16(10-11)13(3)18-17(20)19-8-9-22(21)15(5)14(19)4/h6-7,10,13-15H,8-9H2,1-5H3,(H,18,20)/t13-,14+,15-,22-/m0/s1
InChIKeyMEQYLQFEIRAROV-RPHLEKHZSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide (CID 129432193) is (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide is Cc1ccc(C)c([C@H](C)NC(=O)N2CC[S@](=O)[C@@H](C)[C@H]2C)c1.
What is the InChIKey of (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide?
The InChIKey is MEQYLQFEIRAROV-RPHLEKHZSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-11-6-7-12(2)16(10-11)13(3)18-17(20)19-8-9-22(21)15(5)14(19)4/h6-7,10,13-15H,8-9H2,1-5H3,(H,18,20)/t13-,14+,15-,22-/m0/s1.
What are the key properties of (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide?
(1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 129432193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).