formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide

C13H26N2O4S — CID 154907108

IUPACformic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCCCN1CCCCC1CO.O=CO
InChIInChI=1S/C12H24N2O2S.CH2O2/c1-17-10-12(16)13-6-4-8-14-7-3-2-5-11(14)9-15;2-1-3/h11,15H,2-10H2,1H3,(H,13,16);1H,(H,2,3)
InChIKeyKOULBDSPEQYPKB-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.40
Rot. Bonds7

About formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide

formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide (PubChem CID 154907108) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Nameformic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide
PubChem CID154907108
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Nameformic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCCCN1CCCCC1CO.O=CO
InChIInChI=1S/C12H24N2O2S.CH2O2/c1-17-10-12(16)13-6-4-8-14-7-3-2-5-11(14)9-15;2-1-3/h11,15H,2-10H2,1H3,(H,13,16);1H,(H,2,3)
InChIKeyKOULBDSPEQYPKB-UHFFFAOYSA-N
XLogP0.40
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylsulfanylpropyl)piperidin-2-yl]methanol
CID 115665425
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol
CID 116637761
2-amino-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-1,3-thiazole-4-carboxamide;formic acid
CID 154908393
2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]acetamide;formic acid
CID 154908744
N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide
CID 50968737
N-[3-(2-ethylpiperidin-1-yl)propyl]cyclopentanecarboxamide
CID 133199610
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid
CID 24762741
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methylpropanamide
CID 99866850
3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-ol;hydrobromide
CID 21144774
[1-[2-(ethylamino)ethyl]azepan-2-yl]methanol
CID 116637146

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide?
The IUPAC name of formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide (CID 154907108) is formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide.
What is the SMILES notation for formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide?
The canonical SMILES for formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide is CSCC(=O)NCCCN1CCCCC1CO.O=CO.
What is the InChIKey of formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide?
The InChIKey is KOULBDSPEQYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S.CH2O2/c1-17-10-12(16)13-6-4-8-14-7-3-2-5-11(14)9-15;2-1-3/h11,15H,2-10H2,1H3,(H,13,16);1H,(H,2,3).
What are the key properties of formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide?
formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide has a molecular weight of 306.43 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 154907108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).