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

C19H18N6O2S — CID 155357336

IUPAC5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cccnc21
InChIInChI=1S/C19H18N6O2S/c1-25-17-14(8-5-9-20-17)27-11-13(19(25)28)21-18(26)16-22-15(23-24-16)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,26)(H,22,23,24)/t13-/m0/s1
InChIKeyDKHSMXWZYKJWHD-ZDUSSCGKSA-N
MW394.46 g/mol
LogP1.75
Rot. Bonds4

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

5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155357336) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155357336
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cccnc21
InChIInChI=1S/C19H18N6O2S/c1-25-17-14(8-5-9-20-17)27-11-13(19(25)28)21-18(26)16-22-15(23-24-16)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,26)(H,22,23,24)/t13-/m0/s1
InChIKeyDKHSMXWZYKJWHD-ZDUSSCGKSA-N
XLogP1.75
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 155357336) is 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-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-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cccnc21.
What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is DKHSMXWZYKJWHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-25-17-14(8-5-9-20-17)27-11-13(19(25)28)21-18(26)16-22-15(23-24-16)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,26)(H,22,23,24)/t13-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155357336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).