8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one

C11H15N3O2S — CID 168952256

IUPAC8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
SMILESCN1C(=O)CCSc2cc(NCCO)ncc21
InChIInChI=1S/C11H15N3O2S/c1-14-8-7-13-10(12-3-4-15)6-9(8)17-5-2-11(14)16/h6-7,15H,2-5H2,1H3,(H,12,13)
InChIKeyMKXLKWQXUGCAAF-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.94
Rot. Bonds3

About 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one

8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one (PubChem CID 168952256) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
PubChem CID168952256
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
SMILESCN1C(=O)CCSc2cc(NCCO)ncc21
InChIInChI=1S/C11H15N3O2S/c1-14-8-7-13-10(12-3-4-15)6-9(8)17-5-2-11(14)16/h6-7,15H,2-5H2,1H3,(H,12,13)
InChIKeyMKXLKWQXUGCAAF-UHFFFAOYSA-N
XLogP0.94
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
The IUPAC name of 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one (CID 168952256) is 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one.
What is the SMILES notation for 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
The canonical SMILES for 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one is CN1C(=O)CCSc2cc(NCCO)ncc21.
What is the InChIKey of 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
The InChIKey is MKXLKWQXUGCAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-14-8-7-13-10(12-3-4-15)6-9(8)17-5-2-11(14)16/h6-7,15H,2-5H2,1H3,(H,12,13).
What are the key properties of 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one has a molecular weight of 253.33 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one is sourced from PubChem (CID 168952256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).