1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide

C13H20N4O3S — CID 66149815

IUPAC1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide
SMILESCn1c(CO)cnc1SCC(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C13H20N4O3S/c1-16-10(7-18)5-15-13(16)21-8-11(19)17-4-2-3-9(6-17)12(14)20/h5,9,18H,2-4,6-8H2,1H3,(H2,14,20)
InChIKeyWRLHDUOYEBEBGF-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.27
Rot. Bonds5

About 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide

1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide (PubChem CID 66149815) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide
PubChem CID66149815
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide
SMILESCn1c(CO)cnc1SCC(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C13H20N4O3S/c1-16-10(7-18)5-15-13(16)21-8-11(19)17-4-2-3-9(6-17)12(14)20/h5,9,18H,2-4,6-8H2,1H3,(H2,14,20)
InChIKeyWRLHDUOYEBEBGF-UHFFFAOYSA-N
XLogP-0.27
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 60705262
N-cyclohexyl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 66151889
(3R)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxamide
CID 9118937
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828
1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 134028786
3-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]-1,3-oxazolidin-2-one
CID 66150041
N-(cyclohexylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 111536922
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
(3R)-1-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 9404693
(3R)-1-[2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8981662

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide (CID 66149815) is 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide is Cn1c(CO)cnc1SCC(=O)N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
The InChIKey is WRLHDUOYEBEBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-16-10(7-18)5-15-13(16)21-8-11(19)17-4-2-3-9(6-17)12(14)20/h5,9,18H,2-4,6-8H2,1H3,(H2,14,20).
What are the key properties of 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide?
1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]piperidine-3-carboxamide is sourced from PubChem (CID 66149815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).