4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

C22H19N3O3S — CID 53384181

IUPAC4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESO=C(NCc1cccs1)C1C(=O)Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-20(23-13-16-9-6-12-29-16)19-21(27)24-18-11-5-4-10-17(18)22(28)25(19)14-15-7-2-1-3-8-15/h1-12,19H,13-14H2,(H,23,26)(H,24,27)
InChIKeyXTBPRNZNBXYYFX-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.03
Rot. Bonds5

About 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (PubChem CID 53384181) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
PubChem CID53384181
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESO=C(NCc1cccs1)C1C(=O)Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-20(23-13-16-9-6-12-29-16)19-21(27)24-18-11-5-4-10-17(18)22(28)25(19)14-15-7-2-1-3-8-15/h1-12,19H,13-14H2,(H,23,26)(H,24,27)
InChIKeyXTBPRNZNBXYYFX-UHFFFAOYSA-N
XLogP3.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (CID 53384181) is 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is O=C(NCc1cccs1)C1C(=O)Nc2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The InChIKey is XTBPRNZNBXYYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c26-20(23-13-16-9-6-12-29-16)19-21(27)24-18-11-5-4-10-17(18)22(28)25(19)14-15-7-2-1-3-8-15/h1-12,19H,13-14H2,(H,23,26)(H,24,27).
What are the key properties of 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 53384181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).