(4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one

C13H23NOS — CID 11218706

IUPAC(4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one
SMILESCCC[C@@]1(C)SCC[C@@H]2CCCCN2C1=O
InChIInChI=1S/C13H23NOS/c1-3-8-13(2)12(15)14-9-5-4-6-11(14)7-10-16-13/h11H,3-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyJGEYZIKNCIXALN-WCQYABFASA-N
MW241.40 g/mol
LogP3.06
Rot. Bonds2

About (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one

(4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one (PubChem CID 11218706) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one
PubChem CID11218706
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name(4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one
SMILESCCC[C@@]1(C)SCC[C@@H]2CCCCN2C1=O
InChIInChI=1S/C13H23NOS/c1-3-8-13(2)12(15)14-9-5-4-6-11(14)7-10-16-13/h11H,3-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyJGEYZIKNCIXALN-WCQYABFASA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one?
The IUPAC name of (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one (CID 11218706) is (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one.
What is the SMILES notation for (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one?
The canonical SMILES for (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one is CCC[C@@]1(C)SCC[C@@H]2CCCCN2C1=O.
What is the InChIKey of (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one?
The InChIKey is JGEYZIKNCIXALN-WCQYABFASA-N. The full InChI is InChI=1S/C13H23NOS/c1-3-8-13(2)12(15)14-9-5-4-6-11(14)7-10-16-13/h11H,3-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one?
(4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one has a molecular weight of 241.40 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one is sourced from PubChem (CID 11218706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).