N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

C18H25N3O4S — CID 3534553

IUPACN-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(OC)c1
InChIInChI=1S/C18H25N3O4S/c1-23-13-5-6-14(16(12-13)24-2)19-18(26)21-9-7-20(8-10-21)17(22)15-4-3-11-25-15/h5-6,12,15H,3-4,7-11H2,1-2H3,(H,19,26)
InChIKeyVMWYXNGQOYQVMQ-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.72
Rot. Bonds4

About N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 3534553) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
PubChem CID3534553
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(OC)c1
InChIInChI=1S/C18H25N3O4S/c1-23-13-5-6-14(16(12-13)24-2)19-18(26)21-9-7-20(8-10-21)17(22)15-4-3-11-25-15/h5-6,12,15H,3-4,7-11H2,1-2H3,(H,19,26)
InChIKeyVMWYXNGQOYQVMQ-UHFFFAOYSA-N
XLogP1.72
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 55695606
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969
N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301971
N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2986376
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293371
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (CID 3534553) is N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is VMWYXNGQOYQVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-23-13-5-6-14(16(12-13)24-2)19-18(26)21-9-7-20(8-10-21)17(22)15-4-3-11-25-15/h5-6,12,15H,3-4,7-11H2,1-2H3,(H,19,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 379.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3534553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).