N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide

C22H21N3O2S — CID 3886917

IUPACN',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide
SMILESCC(=NNC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c1-17(20-13-8-16-28-20)23-24-21(26)14-15-22(27)25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-13,16H,14-15H2,1H3,(H,24,26)
InChIKeyJXOOWBHYYIPNNQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.73
Rot. Bonds7

About N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide

N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide (PubChem CID 3886917) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide.

Molecular Properties

Compound NameN',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide
PubChem CID3886917
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide
SMILESCC(=NNC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c1-17(20-13-8-16-28-20)23-24-21(26)14-15-22(27)25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-13,16H,14-15H2,1H3,(H,24,26)
InChIKeyJXOOWBHYYIPNNQ-UHFFFAOYSA-N
XLogP4.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(E)-1-thiophen-2-ylethylideneamino]heptanediamide
CID 19685885
2-phenyl-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 6116253
N-(1-thiophen-2-ylethylideneamino)dodecanamide
CID 4295829
N-(1-thiophen-2-ylethylideneamino)octanamide
CID 2841814
N-[(E)-1-thiophen-2-ylethylideneamino]nonanamide
CID 6307256
3-phenylsulfanyl-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 3828723
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-N',N'-diphenylbutanediamide
CID 6052542
N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-N',N'-diphenylbutanediamide
CID 41244021
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 126030742
2-indol-1-yl-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 17080231
2,2-diphenyl-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 969030
4-(2-acetylhydrazinyl)-4-oxo-N,N-diphenylbutanamide
CID 51362140

Frequently Asked Questions

What is the IUPAC name of N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide?
The IUPAC name of N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide (CID 3886917) is N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide.
What is the SMILES notation for N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide?
The canonical SMILES for N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide is CC(=NNC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)c1cccs1.
What is the InChIKey of N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide?
The InChIKey is JXOOWBHYYIPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-17(20-13-8-16-28-20)23-24-21(26)14-15-22(27)25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-13,16H,14-15H2,1H3,(H,24,26).
What are the key properties of N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide?
N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide has a molecular weight of 391.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diphenyl-N-(1-thiophen-2-ylethylideneamino)butanediamide is sourced from PubChem (CID 3886917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).