5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C20H20N6O2S — CID 164629038

IUPAC5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc2c(n1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=S)N2C
InChIInChI=1S/C20H20N6O2S/c1-12-8-9-15-19(21-12)28-11-14(20(29)26(15)2)22-18(27)17-23-16(24-25-17)10-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyWUYWZNVKKQDUJM-AWEZNQCLSA-N
MW408.49 g/mol
LogP2.05
Rot. Bonds4

About 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 164629038) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID164629038
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc2c(n1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=S)N2C
InChIInChI=1S/C20H20N6O2S/c1-12-8-9-15-19(21-12)28-11-14(20(29)26(15)2)22-18(27)17-23-16(24-25-17)10-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyWUYWZNVKKQDUJM-AWEZNQCLSA-N
XLogP2.05
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.05
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)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 164629038) is 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc2c(n1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=S)N2C.
What is the InChIKey of 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is WUYWZNVKKQDUJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-12-8-9-15-19(21-12)28-11-14(20(29)26(15)2)22-18(27)17-23-16(24-25-17)10-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 2.05, 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)-1,7-dimethyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164629038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).