2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide

C13H26N4O2S — CID 63341913

IUPAC2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H26N4O2S/c1-10(9-19-3)15-12(18)8-16-4-6-17(7-5-16)11(2)13(14)20/h10-11H,4-9H2,1-3H3,(H2,14,20)(H,15,18)
InChIKeyFGHRDTDKIVLUTC-UHFFFAOYSA-N
MW302.44 g/mol
LogP-0.57
Rot. Bonds7

About 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide

2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 63341913) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID63341913
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H26N4O2S/c1-10(9-19-3)15-12(18)8-16-4-6-17(7-5-16)11(2)13(14)20/h10-11H,4-9H2,1-3H3,(H2,14,20)(H,15,18)
InChIKeyFGHRDTDKIVLUTC-UHFFFAOYSA-N
XLogP-0.57
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 63336209
N-butan-2-yl-2-[4-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 134045413
N-[(2S)-1-methoxypropan-2-yl]-2-pyrrolidin-1-ylacetamide
CID 94784934
2-[4-(1-aminopentan-3-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 61488192
2-[4-(3-aminopropyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 61488098
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 55261186
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 63342087
2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide
CID 113436878
2-(3-aminoazetidin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 63761326
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78815696
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 81491720
N-(1-methoxypropan-2-yl)-2-[4-[1-(methylamino)ethyl]piperidin-1-yl]acetamide
CID 63853257

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide (CID 63341913) is 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)CN1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is FGHRDTDKIVLUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-10(9-19-3)15-12(18)8-16-4-6-17(7-5-16)11(2)13(14)20/h10-11H,4-9H2,1-3H3,(H2,14,20)(H,15,18).
What are the key properties of 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 302.44 g/mol, XLogP of -0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 63341913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).