N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

C22H27F2N3O4S — CID 10389855

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)N2
InChIInChI=1S/C22H27F2N3O4S/c1-3-14-4-5-19-18(8-14)21(12-32(30,31)27-19)25-11-22(29)20(26-13(2)28)9-15-6-16(23)10-17(24)7-15/h4-8,10,20-22,25,27,29H,3,9,11-12H2,1-2H3,(H,26,28)/t20-,21?,22+/m0/s1
InChIKeySXJLKMADXQDEDA-JAFNVKOHSA-N
MW467.54 g/mol
LogP2.02
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 10389855) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID10389855
Molecular FormulaC22H27F2N3O4S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)N2
InChIInChI=1S/C22H27F2N3O4S/c1-3-14-4-5-19-18(8-14)21(12-32(30,31)27-19)25-11-22(29)20(26-13(2)28)9-15-6-16(23)10-17(24)7-15/h4-8,10,20-22,25,27,29H,3,9,11-12H2,1-2H3,(H,26,28)/t20-,21?,22+/m0/s1
InChIKeySXJLKMADXQDEDA-JAFNVKOHSA-N
XLogP2.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 10389855) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)N2.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SXJLKMADXQDEDA-JAFNVKOHSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-3-14-4-5-19-18(8-14)21(12-32(30,31)27-19)25-11-22(29)20(26-13(2)28)9-15-6-16(23)10-17(24)7-15/h4-8,10,20-22,25,27,29H,3,9,11-12H2,1-2H3,(H,26,28)/t20-,21?,22+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 467.54 g/mol, XLogP of 2.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10389855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).