2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C19H25N3O6S — CID 110164385

IUPAC2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C19H25N3O6S/c23-16-6-8-21(7-5-15(16)20-9-11-28-12-10-20)18(24)13-22-19(25)14-3-1-2-4-17(14)29(22,26)27/h1-4,15-16,23H,5-13H2/t15-,16-/m0/s1
InChIKeyBURXRAQPJHYHKR-HOTGVXAUSA-N
MW423.49 g/mol
LogP-0.48
Rot. Bonds3

About 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 110164385) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID110164385
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C19H25N3O6S/c23-16-6-8-21(7-5-15(16)20-9-11-28-12-10-20)18(24)13-22-19(25)14-3-1-2-4-17(14)29(22,26)27/h1-4,15-16,23H,5-13H2/t15-,16-/m0/s1
InChIKeyBURXRAQPJHYHKR-HOTGVXAUSA-N
XLogP-0.48
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 110164385) is 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1.
What is the InChIKey of 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is BURXRAQPJHYHKR-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25N3O6S/c23-16-6-8-21(7-5-15(16)20-9-11-28-12-10-20)18(24)13-22-19(25)14-3-1-2-4-17(14)29(22,26)27/h1-4,15-16,23H,5-13H2/t15-,16-/m0/s1.
What are the key properties of 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 423.49 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 110164385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).