1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine

C14H23N3OS2 — CID 124738829

IUPAC1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cnc(CN2CCS[C@@H]3COCC[C@H]32)s1
InChIInChI=1S/C14H23N3OS2/c1-16(2)8-11-7-15-14(20-11)9-17-4-6-19-13-10-18-5-3-12(13)17/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyRSFSCGHFAPOKDX-CHWSQXEVSA-N
MW313.49 g/mol
LogP1.91
Rot. Bonds4

About 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine

1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine (PubChem CID 124738829) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine
PubChem CID124738829
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cnc(CN2CCS[C@@H]3COCC[C@H]32)s1
InChIInChI=1S/C14H23N3OS2/c1-16(2)8-11-7-15-14(20-11)9-17-4-6-19-13-10-18-5-3-12(13)17/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyRSFSCGHFAPOKDX-CHWSQXEVSA-N
XLogP1.91
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine (CID 124738829) is 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine is CN(C)Cc1cnc(CN2CCS[C@@H]3COCC[C@H]32)s1.
What is the InChIKey of 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
The InChIKey is RSFSCGHFAPOKDX-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-16(2)8-11-7-15-14(20-11)9-17-4-6-19-13-10-18-5-3-12(13)17/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine?
1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine has a molecular weight of 313.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]methyl]-1,3-thiazol-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 124738829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).