2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione

C22H31N5O2S — CID 78904484

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOc3ccccc3C2)nc(N2CCCCC2)n1CC1CCCO1
InChIInChI=1S/C22H31N5O2S/c30-22-26(16-19-8-6-13-28-19)21(25-10-4-1-5-11-25)23-27(22)17-24-12-14-29-20-9-3-2-7-18(20)15-24/h2-3,7,9,19H,1,4-6,8,10-17H2
InChIKeySBRYDODBENVTBG-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.44
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione (PubChem CID 78904484) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
PubChem CID78904484
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOc3ccccc3C2)nc(N2CCCCC2)n1CC1CCCO1
InChIInChI=1S/C22H31N5O2S/c30-22-26(16-19-8-6-13-28-19)21(25-10-4-1-5-11-25)23-27(22)17-24-12-14-29-20-9-3-2-7-18(20)15-24/h2-3,7,9,19H,1,4-6,8,10-17H2
InChIKeySBRYDODBENVTBG-UHFFFAOYSA-N
XLogP3.44
TPSA47.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione (CID 78904484) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCOc3ccccc3C2)nc(N2CCCCC2)n1CC1CCCO1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The InChIKey is SBRYDODBENVTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c30-22-26(16-19-8-6-13-28-19)21(25-10-4-1-5-11-25)23-27(22)17-24-12-14-29-20-9-3-2-7-18(20)15-24/h2-3,7,9,19H,1,4-6,8,10-17H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione has a molecular weight of 429.59 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 78904484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).