N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

C21H26N6O5S — CID 155092559

IUPACN-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOC[C@@H]1COc2ccccc2-c2nnc(NS(=O)(=O)C(C)C(C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H26N6O5S/c1-13(19-22-9-16(31-4)10-23-19)14(2)33(28,29)26-21-25-24-20-17-7-5-6-8-18(17)32-12-15(11-30-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)/t13?,14?,15-/m1/s1
InChIKeyLTVHDVYNCQDHRA-YMAMQOFZSA-N
MW474.54 g/mol
LogP2.26
Rot. Bonds8

About N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 155092559) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound NameN-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
PubChem CID155092559
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC NameN-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOC[C@@H]1COc2ccccc2-c2nnc(NS(=O)(=O)C(C)C(C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H26N6O5S/c1-13(19-22-9-16(31-4)10-23-19)14(2)33(28,29)26-21-25-24-20-17-7-5-6-8-18(17)32-12-15(11-30-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)/t13?,14?,15-/m1/s1
InChIKeyLTVHDVYNCQDHRA-YMAMQOFZSA-N
XLogP2.26
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide with MolForge

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Related Compounds

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CID 155143758
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CID 155160529
CID 134522728
CID 134522728
CID 134523050
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CID 134523092
CID 134523092
CID 142579857
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CID 155143910
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CID 132086016
CID 132086016

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (CID 155092559) is N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is COC[C@@H]1COc2ccccc2-c2nnc(NS(=O)(=O)C(C)C(C)c3ncc(OC)cn3)n21.
What is the InChIKey of N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is LTVHDVYNCQDHRA-YMAMQOFZSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-13(19-22-9-16(31-4)10-23-19)14(2)33(28,29)26-21-25-24-20-17-7-5-6-8-18(17)32-12-15(11-30-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)/t13?,14?,15-/m1/s1.
What are the key properties of N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 474.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 155092559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).