(4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one

C11H20N2OS — CID 59976730

IUPAC(4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
SMILESCN[C@H]1CCSC2CCCC(C)N2C1=O
InChIInChI=1S/C11H20N2OS/c1-8-4-3-5-10-13(8)11(14)9(12-2)6-7-15-10/h8-10,12H,3-7H2,1-2H3/t8?,9-,10?/m0/s1
InChIKeyAZWMUPBDSVDFKX-KYHHOPLUSA-N
MW228.36 g/mol
LogP1.44
Rot. Bonds1

About (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one

(4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one (PubChem CID 59976730) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one.

Molecular Properties

Compound Name(4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
PubChem CID59976730
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name(4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one
SMILESCN[C@H]1CCSC2CCCC(C)N2C1=O
InChIInChI=1S/C11H20N2OS/c1-8-4-3-5-10-13(8)11(14)9(12-2)6-7-15-10/h8-10,12H,3-7H2,1-2H3/t8?,9-,10?/m0/s1
InChIKeyAZWMUPBDSVDFKX-KYHHOPLUSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
The IUPAC name of (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one (CID 59976730) is (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one.
What is the SMILES notation for (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
The canonical SMILES for (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one is CN[C@H]1CCSC2CCCC(C)N2C1=O.
What is the InChIKey of (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
The InChIKey is AZWMUPBDSVDFKX-KYHHOPLUSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-8-4-3-5-10-13(8)11(14)9(12-2)6-7-15-10/h8-10,12H,3-7H2,1-2H3/t8?,9-,10?/m0/s1.
What are the key properties of (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one?
(4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one has a molecular weight of 228.36 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-methyl-4-(methylamino)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-5-one is sourced from PubChem (CID 59976730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).