4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide

C22H19N3O5S — CID 22831162

IUPAC4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESO=C1CCSc2ccc(C(=O)NNC(=O)c3ccc(COc4ccccc4)o3)cc2N1
InChIInChI=1S/C22H19N3O5S/c26-20-10-11-31-19-9-6-14(12-17(19)23-20)21(27)24-25-22(28)18-8-7-16(30-18)13-29-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPZCOZGGJLUEPDX-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.37
Rot. Bonds5

About 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide

4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (PubChem CID 22831162) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.

Molecular Properties

Compound Name4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
PubChem CID22831162
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESO=C1CCSc2ccc(C(=O)NNC(=O)c3ccc(COc4ccccc4)o3)cc2N1
InChIInChI=1S/C22H19N3O5S/c26-20-10-11-31-19-9-6-14(12-17(19)23-20)21(27)24-25-22(28)18-8-7-16(30-18)13-29-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPZCOZGGJLUEPDX-UHFFFAOYSA-N
XLogP3.37
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 18159222
4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 18275527
N'-benzoyl-5-[(4-fluorophenoxy)methyl]furan-2-carbohydrazide
CID 27555711
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
N'-(4-methylbenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 7979169
N'-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9187490
5-(phenoxymethyl)-N'-(3-propoxybenzoyl)furan-2-carbohydrazide
CID 55788976
N'-[3-(2-methylpropoxy)benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 8623746
N'-(4-butoxybenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9219874
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468711
N'-[2-(4-hydroxyphenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 78822023
5-(phenoxymethyl)-N'-(3-piperidin-1-ylsulfonylbenzoyl)furan-2-carbohydrazide
CID 46521441

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The IUPAC name of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (CID 22831162) is 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.
What is the SMILES notation for 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The canonical SMILES for 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is O=C1CCSc2ccc(C(=O)NNC(=O)c3ccc(COc4ccccc4)o3)cc2N1.
What is the InChIKey of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The InChIKey is PZCOZGGJLUEPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-20-10-11-31-19-9-6-14(12-17(19)23-20)21(27)24-25-22(28)18-8-7-16(30-18)13-29-15-4-2-1-3-5-15/h1-9,12H,10-11,13H2,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide has a molecular weight of 437.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is sourced from PubChem (CID 22831162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).