N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide

C23H26FN3O5S — CID 71730785

IUPACN-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
SMILESCN(C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O)[C@H](CN1CC[C@H](O)C1)c1cccc(F)c1
InChIInChI=1S/C23H26FN3O5S/c1-26(20(13-27-8-7-18(28)12-27)16-3-2-4-17(24)11-16)23(30)10-15-5-6-21-19(9-15)25-22(29)14-33(21,31)32/h2-6,9,11,18,20,28H,7-8,10,12-14H2,1H3,(H,25,29)/t18-,20+/m0/s1
InChIKeyOSMURWDQNPNDMJ-AZUAARDMSA-N
MW475.54 g/mol
LogP1.36
Rot. Bonds6

About N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide

N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide (PubChem CID 71730785) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
PubChem CID71730785
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC NameN-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
SMILESCN(C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O)[C@H](CN1CC[C@H](O)C1)c1cccc(F)c1
InChIInChI=1S/C23H26FN3O5S/c1-26(20(13-27-8-7-18(28)12-27)16-3-2-4-17(24)11-16)23(30)10-15-5-6-21-19(9-15)25-22(29)14-33(21,31)32/h2-6,9,11,18,20,28H,7-8,10,12-14H2,1H3,(H,25,29)/t18-,20+/m0/s1
InChIKeyOSMURWDQNPNDMJ-AZUAARDMSA-N
XLogP1.36
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide (CID 71730785) is N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide is CN(C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O)[C@H](CN1CC[C@H](O)C1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
The InChIKey is OSMURWDQNPNDMJ-AZUAARDMSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-26(20(13-27-8-7-18(28)12-27)16-3-2-4-17(24)11-16)23(30)10-15-5-6-21-19(9-15)25-22(29)14-33(21,31)32/h2-6,9,11,18,20,28H,7-8,10,12-14H2,1H3,(H,25,29)/t18-,20+/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide has a molecular weight of 475.54 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide is sourced from PubChem (CID 71730785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).