N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide

C15H21N3O2S — CID 79158405

IUPACN-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2cccc(OCC(N)=S)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-11-5-7-18(8-6-11)15(19)17-12-3-2-4-13(9-12)20-10-14(16)21/h2-4,9,11H,5-8,10H2,1H3,(H2,16,21)(H,17,19)
InChIKeyJVWMFOHZHDKHEO-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.62
Rot. Bonds4

About N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide

N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide (PubChem CID 79158405) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide
PubChem CID79158405
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2cccc(OCC(N)=S)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-11-5-7-18(8-6-11)15(19)17-12-3-2-4-13(9-12)20-10-14(16)21/h2-4,9,11H,5-8,10H2,1H3,(H2,16,21)(H,17,19)
InChIKeyJVWMFOHZHDKHEO-UHFFFAOYSA-N
XLogP2.62
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-4-[(4-methylcyclohexyl)methyl]piperidine-1-carboxamide
CID 20930658
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
2-[3-[(4-methylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345847
4-methyl-N-[3-(sulfamoylamino)phenyl]piperidine-1-carboxamide
CID 79158927
2-[3-(morpholine-4-carbonylamino)phenoxy]acetic acid
CID 61187144
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
N-[4-(2-aminoethoxy)phenyl]-4-methylpiperidine-1-carboxamide
CID 79160192
N-[3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 2495335
N-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366148
1-[[3-(2-fluoroethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086770
N-[4-(aminomethyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 43133019
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]octanamide
CID 43369412

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide (CID 79158405) is N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide is CC1CCN(C(=O)Nc2cccc(OCC(N)=S)c2)CC1.
What is the InChIKey of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide?
The InChIKey is JVWMFOHZHDKHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11-5-7-18(8-6-11)15(19)17-12-3-2-4-13(9-12)20-10-14(16)21/h2-4,9,11H,5-8,10H2,1H3,(H2,16,21)(H,17,19).
What are the key properties of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide?
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 79158405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).