N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide

C14H22N4O2S — CID 88708753

IUPACN-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide
SMILESCCC(CC#N)(NC(C)=O)SC(CC)(CC#N)NC(C)=O
InChIInChI=1S/C14H22N4O2S/c1-5-13(7-9-15,17-11(3)19)21-14(6-2,8-10-16)18-12(4)20/h5-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyIGDSCOJZVZIZIG-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.03
Rot. Bonds8

About N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide

N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide (PubChem CID 88708753) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide
PubChem CID88708753
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide
SMILESCCC(CC#N)(NC(C)=O)SC(CC)(CC#N)NC(C)=O
InChIInChI=1S/C14H22N4O2S/c1-5-13(7-9-15,17-11(3)19)21-14(6-2,8-10-16)18-12(4)20/h5-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyIGDSCOJZVZIZIG-UHFFFAOYSA-N
XLogP2.03
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide?
The IUPAC name of N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide (CID 88708753) is N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide.
What is the SMILES notation for N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide?
The canonical SMILES for N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide is CCC(CC#N)(NC(C)=O)SC(CC)(CC#N)NC(C)=O.
What is the InChIKey of N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide?
The InChIKey is IGDSCOJZVZIZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-5-13(7-9-15,17-11(3)19)21-14(6-2,8-10-16)18-12(4)20/h5-8H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide?
N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide has a molecular weight of 310.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetamido-1-cyanobutan-2-yl)sulfanyl-1-cyanobutan-2-yl]acetamide is sourced from PubChem (CID 88708753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).