2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide

C18H28N4O2S — CID 175630709

IUPAC2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(NS)cccc1OCC1CCCN(C(=O)CC(C)C)C1
InChIInChI=1S/C18H28N4O2S/c1-12(2)9-16(23)22-8-4-5-13(10-22)11-24-15-7-3-6-14(21-25)17(15)18(19)20/h3,6-7,12-13,21,25H,4-5,8-11H2,1-2H3,(H3,19,20)
InChIKeyCWPLUWOGIMCBFJ-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.89
Rot. Bonds7

About 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide

2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide (PubChem CID 175630709) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide.

Molecular Properties

Compound Name2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide
PubChem CID175630709
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(NS)cccc1OCC1CCCN(C(=O)CC(C)C)C1
InChIInChI=1S/C18H28N4O2S/c1-12(2)9-16(23)22-8-4-5-13(10-22)11-24-15-7-3-6-14(21-25)17(15)18(19)20/h3,6-7,12-13,21,25H,4-5,8-11H2,1-2H3,(H3,19,20)
InChIKeyCWPLUWOGIMCBFJ-UHFFFAOYSA-N
XLogP2.89
TPSA91.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 90038917
(3R)-3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 90071394
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
(3R)-3-[[2-isocyano-3-(sulfamoylamino)phenoxy]methyl]-1-(3-methylbutanoyl)piperidine
CID 123241024
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 123907463
2-chloro-6-(cyclobutylmethoxy)benzenecarboximidamide
CID 114323500
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
1-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-(cyclopropylamino)ethanone
CID 126794413
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054
N-(4-carbamimidoyl-2-methoxyphenyl)-3-methylpiperidine-1-carboxamide
CID 104850100

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide?
The IUPAC name of 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide (CID 175630709) is 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide.
What is the SMILES notation for 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide?
The canonical SMILES for 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide is [H]/N=C(\N)c1c(NS)cccc1OCC1CCCN(C(=O)CC(C)C)C1.
What is the InChIKey of 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide?
The InChIKey is CWPLUWOGIMCBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-12(2)9-16(23)22-8-4-5-13(10-22)11-24-15-7-3-6-14(21-25)17(15)18(19)20/h3,6-7,12-13,21,25H,4-5,8-11H2,1-2H3,(H3,19,20).
What are the key properties of 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide?
2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide has a molecular weight of 364.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]-6-(sulfanylamino)benzenecarboximidamide is sourced from PubChem (CID 175630709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).