N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide

C21H15N3O4S — CID 87972577

IUPACN-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide
SMILESO=C1Nc2ccccc2Oc2ccc(NC(=O)N(S)C(=O)c3ccccc3)cc21
InChIInChI=1S/C21H15N3O4S/c25-19-15-12-14(10-11-17(15)28-18-9-5-4-8-16(18)23-19)22-21(27)24(29)20(26)13-6-2-1-3-7-13/h1-12,29H,(H,22,27)(H,23,25)
InChIKeyKOTGMXCYXKRYRB-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.56
Rot. Bonds2

About N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide

N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide (PubChem CID 87972577) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide
PubChem CID87972577
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC NameN-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide
SMILESO=C1Nc2ccccc2Oc2ccc(NC(=O)N(S)C(=O)c3ccccc3)cc21
InChIInChI=1S/C21H15N3O4S/c25-19-15-12-14(10-11-17(15)28-18-9-5-4-8-16(18)23-19)22-21(27)24(29)20(26)13-6-2-1-3-7-13/h1-12,29H,(H,22,27)(H,23,25)
InChIKeyKOTGMXCYXKRYRB-UHFFFAOYSA-N
XLogP4.56
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide?
The IUPAC name of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide (CID 87972577) is N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide.
What is the SMILES notation for N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide?
The canonical SMILES for N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide is O=C1Nc2ccccc2Oc2ccc(NC(=O)N(S)C(=O)c3ccccc3)cc21.
What is the InChIKey of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide?
The InChIKey is KOTGMXCYXKRYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-19-15-12-14(10-11-17(15)28-18-9-5-4-8-16(18)23-19)22-21(27)24(29)20(26)13-6-2-1-3-7-13/h1-12,29H,(H,22,27)(H,23,25).
What are the key properties of N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide?
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide has a molecular weight of 405.44 g/mol, XLogP of 4.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide is sourced from PubChem (CID 87972577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).