5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C20H19N5O2S — CID 164617735

IUPAC5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILES[2H]C([2H])([2H])N1C(=S)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C20H19N5O2S/c1-25-15-9-5-6-10-16(15)27-12-14(20(25)28)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m1/s1/i1D3
InChIKeyIECXSYCNRXFRJS-XEVIKCSCSA-N
MW396.49 g/mol
LogP2.35
Rot. Bonds5

About 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 164617735) has the molecular formula C20H19N5O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID164617735
Molecular FormulaC20H19N5O2S
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILES[2H]C([2H])([2H])N1C(=S)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C20H19N5O2S/c1-25-15-9-5-6-10-16(15)27-12-14(20(25)28)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m1/s1/i1D3
InChIKeyIECXSYCNRXFRJS-XEVIKCSCSA-N
XLogP2.35
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 164617735) is 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is [2H]C([2H])([2H])N1C(=S)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is IECXSYCNRXFRJS-XEVIKCSCSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-25-15-9-5-6-10-16(15)27-12-14(20(25)28)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m1/s1/i1D3.
What are the key properties of 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164617735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).