(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

C21H28N2O5S2 — CID 51962002

IUPAC(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
SMILESCOc1cc(CNC(=O)[C@@H]2CS[C@@]3(C)CSCC(=O)N23)ccc1OC[C@@H]1CCCO1
InChIInChI=1S/C21H28N2O5S2/c1-21-13-29-12-19(24)23(21)16(11-30-21)20(25)22-9-14-5-6-17(18(8-14)26-2)28-10-15-4-3-7-27-15/h5-6,8,15-16H,3-4,7,9-13H2,1-2H3,(H,22,25)/t15-,16-,21-/m0/s1
InChIKeyBTNKFLGJVUWMQK-QYWGDWMGSA-N
MW452.60 g/mol
LogP2.28
Rot. Bonds7

About (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

(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 (PubChem CID 51962002) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51962002
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name(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
SMILESCOc1cc(CNC(=O)[C@@H]2CS[C@@]3(C)CSCC(=O)N23)ccc1OC[C@@H]1CCCO1
InChIInChI=1S/C21H28N2O5S2/c1-21-13-29-12-19(24)23(21)16(11-30-21)20(25)22-9-14-5-6-17(18(8-14)26-2)28-10-15-4-3-7-27-15/h5-6,8,15-16H,3-4,7,9-13H2,1-2H3,(H,22,25)/t15-,16-,21-/m0/s1
InChIKeyBTNKFLGJVUWMQK-QYWGDWMGSA-N
XLogP2.28
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide
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3-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CNC(=O)[C@@H]2CS[C@@]3(C)CSCC(=O)N23)ccc1OC[C@@H]1CCCO1.
What is the InChIKey of (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?
The InChIKey is BTNKFLGJVUWMQK-QYWGDWMGSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-21-13-29-12-19(24)23(21)16(11-30-21)20(25)22-9-14-5-6-17(18(8-14)26-2)28-10-15-4-3-7-27-15/h5-6,8,15-16H,3-4,7,9-13H2,1-2H3,(H,22,25)/t15-,16-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.60 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51962002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).