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

C20H19N5O2S — CID 155357328

IUPAC5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=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-/m0/s1
InChIKeyIECXSYCNRXFRJS-AWEZNQCLSA-N
MW393.47 g/mol
LogP2.35
Rot. Bonds4

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

5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155357328) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155357328
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=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-/m0/s1
InChIKeyIECXSYCNRXFRJS-AWEZNQCLSA-N
XLogP2.35
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
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-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 155357328) is 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is IECXSYCNRXFRJS-AWEZNQCLSA-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-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155357328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).