N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

C18H25N3O3S — CID 3309593

IUPACN-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-23-15-6-4-14(5-7-15)13-19-18(25)21-10-8-20(9-11-21)17(22)16-3-2-12-24-16/h4-7,16H,2-3,8-13H2,1H3,(H,19,25)
InChIKeyJXEYOQQEDXSMSY-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.39
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 3309593) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
PubChem CID3309593
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-23-15-6-4-14(5-7-15)13-19-18(25)21-10-8-20(9-11-21)17(22)16-3-2-12-24-16/h4-7,16H,2-3,8-13H2,1H3,(H,19,25)
InChIKeyJXEYOQQEDXSMSY-UHFFFAOYSA-N
XLogP1.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
N-[3-(4-methoxyphenyl)propyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301050
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate
CID 55486707
(4-methoxyphenyl)-[1-(oxolane-2-carbonyl)piperidin-3-yl]methanone
CID 110394676
N-[2-(4-methoxyphenoxy)ethyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
CID 113005371
N'-methyl-4-(oxolane-2-carbonyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111300441
N-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145605

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (CID 3309593) is N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is COc1ccc(CNC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is JXEYOQQEDXSMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-23-15-6-4-14(5-7-15)13-19-18(25)21-10-8-20(9-11-21)17(22)16-3-2-12-24-16/h4-7,16H,2-3,8-13H2,1H3,(H,19,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 363.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3309593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).