(3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide

C15H20N2O2S4 — CID 51961967

IUPAC(3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide
SMILESC[C@@]12CSCC(=O)N1[C@H](C(=O)NCCSCc1cccs1)CS2
InChIInChI=1S/C15H20N2O2S4/c1-15-10-21-9-13(18)17(15)12(8-23-15)14(19)16-4-6-20-7-11-3-2-5-22-11/h2-3,5,12H,4,6-10H2,1H3,(H,16,19)/t12-,15+/m0/s1
InChIKeyYOXUWRNZAQRACV-SWLSCSKDSA-N
MW388.61 g/mol
LogP2.50
Rot. Bonds6

About (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide

(3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide (PubChem CID 51961967) has the molecular formula C15H20N2O2S4 and a molecular weight of 388.61 g/mol. Its IUPAC name is (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide.

Molecular Properties

Compound Name(3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide
PubChem CID51961967
Molecular FormulaC15H20N2O2S4
Molecular Weight388.61 g/mol
Exact Mass388.04
IUPAC Name(3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide
SMILESC[C@@]12CSCC(=O)N1[C@H](C(=O)NCCSCc1cccs1)CS2
InChIInChI=1S/C15H20N2O2S4/c1-15-10-21-9-13(18)17(15)12(8-23-15)14(19)16-4-6-20-7-11-3-2-5-22-11/h2-3,5,12H,4,6-10H2,1H3,(H,16,19)/t12-,15+/m0/s1
InChIKeyYOXUWRNZAQRACV-SWLSCSKDSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide
CID 51961969
(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 33119838
(3R,8aS)-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide
CID 51962002
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide
CID 7993088
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 46653457
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
2-(furan-2-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]cyclopropane-1-carboxamide
CID 47450038
1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 47030902
1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 18086697
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
CID 9472061
N-[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl]adamantane-1-carboxamide
CID 18116583
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CID 46516746

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide?
The IUPAC name of (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide (CID 51961967) is (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide.
What is the SMILES notation for (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide?
The canonical SMILES for (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide is C[C@@]12CSCC(=O)N1[C@H](C(=O)NCCSCc1cccs1)CS2.
What is the InChIKey of (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide?
The InChIKey is YOXUWRNZAQRACV-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H20N2O2S4/c1-15-10-21-9-13(18)17(15)12(8-23-15)14(19)16-4-6-20-7-11-3-2-5-22-11/h2-3,5,12H,4,6-10H2,1H3,(H,16,19)/t12-,15+/m0/s1.
What are the key properties of (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide?
(3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide has a molecular weight of 388.61 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide is sourced from PubChem (CID 51961967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).