N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide

C19H16N4O4S — CID 18159222

IUPACN'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C19H16N4O4S/c20-10-12-1-4-14(5-2-12)27-11-18(25)22-23-19(26)13-3-6-16-15(9-13)21-17(24)7-8-28-16/h1-6,9H,7-8,11H2,(H,21,24)(H,22,25)(H,23,26)
InChIKeyHSHSRKFRSDWOFS-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.83
Rot. Bonds4

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

N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (PubChem CID 18159222) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
PubChem CID18159222
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C19H16N4O4S/c20-10-12-1-4-14(5-2-12)27-11-18(25)22-23-19(26)13-3-6-16-15(9-13)21-17(24)7-8-28-16/h1-6,9H,7-8,11H2,(H,21,24)(H,22,25)(H,23,26)
InChIKeyHSHSRKFRSDWOFS-UHFFFAOYSA-N
XLogP1.83
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.83
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

4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 18275527
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 30755493
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8607464
2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848144
4-cyano-N'-[2-(4-ethylphenoxy)acetyl]benzohydrazide
CID 2571476
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile
CID 114827342
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N'-[2-(4-cyanophenoxy)acetyl]-4-(difluoromethoxy)-3-methoxybenzohydrazide
CID 7978485
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 37175840

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The IUPAC name of N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide (CID 18159222) is N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide.
What is the SMILES notation for N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The canonical SMILES for N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is N#Cc1ccc(OCC(=O)NNC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
The InChIKey is HSHSRKFRSDWOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c20-10-12-1-4-14(5-2-12)27-11-18(25)22-23-19(26)13-3-6-16-15(9-13)21-17(24)7-8-28-16/h1-6,9H,7-8,11H2,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide?
N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide has a molecular weight of 396.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-cyanophenoxy)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide is sourced from PubChem (CID 18159222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).