N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide

C12H19N3O2S — CID 76953161

IUPACN-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide
SMILESNC(CCCNC(=O)CCCc1cccs1)=NO
InChIInChI=1S/C12H19N3O2S/c13-11(15-17)6-2-8-14-12(16)7-1-4-10-5-3-9-18-10/h3,5,9,17H,1-2,4,6-8H2,(H2,13,15)(H,14,16)
InChIKeyPUDRAQOQZBVOLU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.71
Rot. Bonds8

About N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide

N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide (PubChem CID 76953161) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide
PubChem CID76953161
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide
SMILESNC(CCCNC(=O)CCCc1cccs1)=NO
InChIInChI=1S/C12H19N3O2S/c13-11(15-17)6-2-8-14-12(16)7-1-4-10-5-3-9-18-10/h3,5,9,17H,1-2,4,6-8H2,(H2,13,15)(H,14,16)
InChIKeyPUDRAQOQZBVOLU-UHFFFAOYSA-N
XLogP1.71
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852
N-pent-4-ynyl-4-thiophen-2-ylbutanamide
CID 103708912
5-oxo-N-(3-thiophen-2-ylpropyl)hexanamide
CID 144920925
N-(4-cyanobutyl)-4-thiophen-2-ylbutanamide
CID 63284935
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791
N-[2-(4-aminophenyl)ethyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119549554
4-hydroxy-N-(2-thiophen-2-ylethyl)butanamide
CID 13185709
N-[2-(methylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119500853
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-thiophen-2-ylbutanamide
CID 112793501
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946
N-[2-(ethylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119505635
N-(3-piperazin-1-ylpropyl)-4-thiophen-2-ylbutanamide
CID 43443283

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide (CID 76953161) is N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide is NC(CCCNC(=O)CCCc1cccs1)=NO.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide?
The InChIKey is PUDRAQOQZBVOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-11(15-17)6-2-8-14-12(16)7-1-4-10-5-3-9-18-10/h3,5,9,17H,1-2,4,6-8H2,(H2,13,15)(H,14,16).
What are the key properties of N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide?
N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide has a molecular weight of 269.37 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutyl)-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 76953161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).