1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

C14H22N2O2S2 — CID 103417548

IUPAC1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N2CCCC(O)C2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C14H22N2O2S2/c1-8(2)11(18)12-10(15)13(19-3)14(20-12)16-6-4-5-9(17)7-16/h8-9,17H,4-7,15H2,1-3H3
InChIKeyBCFOOAVGCOHYGP-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.85
Rot. Bonds4

About 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103417548) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
PubChem CID103417548
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N2CCCC(O)C2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C14H22N2O2S2/c1-8(2)11(18)12-10(15)13(19-3)14(20-12)16-6-4-5-9(17)7-16/h8-9,17H,4-7,15H2,1-3H3
InChIKeyBCFOOAVGCOHYGP-UHFFFAOYSA-N
XLogP2.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(3-hydroxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103417570
3-amino-5-(3-hydroxypyrrolidin-1-yl)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103421577
1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103506558
1-[3-amino-4-cyclopropyl-5-(3-hydroxypyrrolidin-1-yl)thiophen-2-yl]-2-methylpropan-1-one
CID 103421603
3-amino-N-cyclopropyl-5-(3-hydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103421659
3-amino-4-methylsulfanyl-5-(4-propan-2-ylazepan-1-yl)thiophene-2-carboxamide
CID 103422615
4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103421663
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507572
1-[3-amino-5-(3-ethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103509067
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxamide
CID 103505433
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103525936
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (CID 103417548) is 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is CSc1c(N2CCCC(O)C2)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is BCFOOAVGCOHYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-8(2)11(18)12-10(15)13(19-3)14(20-12)16-6-4-5-9(17)7-16/h8-9,17H,4-7,15H2,1-3H3.
What are the key properties of 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 314.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103417548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).