N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

C21H19N7O4S — CID 118557125

IUPACN-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nnc(-c2ccc3c(c2)N(C)C(=O)C(NC(=O)c2n[nH]c(Cc4cccs4)n2)CO3)o1
InChIInChI=1S/C21H19N7O4S/c1-11-24-27-20(32-11)12-5-6-16-15(8-12)28(2)21(30)14(10-31-16)22-19(29)18-23-17(25-26-18)9-13-4-3-7-33-13/h3-8,14H,9-10H2,1-2H3,(H,22,29)(H,23,25,26)
InChIKeyUSPSKPYNOPPFSN-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.97
Rot. Bonds5

About N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 118557125) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID118557125
Molecular FormulaC21H19N7O4S
Molecular Weight465.50 g/mol
Exact Mass465.12
IUPAC NameN-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nnc(-c2ccc3c(c2)N(C)C(=O)C(NC(=O)c2n[nH]c(Cc4cccs4)n2)CO3)o1
InChIInChI=1S/C21H19N7O4S/c1-11-24-27-20(32-11)12-5-6-16-15(8-12)28(2)21(30)14(10-31-16)22-19(29)18-23-17(25-26-18)9-13-4-3-7-33-13/h3-8,14H,9-10H2,1-2H3,(H,22,29)(H,23,25,26)
InChIKeyUSPSKPYNOPPFSN-UHFFFAOYSA-N
XLogP1.97
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 118557125) is N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is Cc1nnc(-c2ccc3c(c2)N(C)C(=O)C(NC(=O)c2n[nH]c(Cc4cccs4)n2)CO3)o1.
What is the InChIKey of N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is USPSKPYNOPPFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4S/c1-11-24-27-20(32-11)12-5-6-16-15(8-12)28(2)21(30)14(10-31-16)22-19(29)18-23-17(25-26-18)9-13-4-3-7-33-13/h3-8,14H,9-10H2,1-2H3,(H,22,29)(H,23,25,26).
What are the key properties of N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118557125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).