2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide

C13H16N4OS — CID 63337071

IUPAC2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C13H16N4OS/c14-12(19)9-16-5-7-17(8-6-16)13-15-10-3-1-2-4-11(10)18-13/h1-4H,5-9H2,(H2,14,19)
InChIKeyFIRDAWLLAAABSL-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.24
Rot. Bonds3

About 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide

2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide (PubChem CID 63337071) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide
PubChem CID63337071
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C13H16N4OS/c14-12(19)9-16-5-7-17(8-6-16)13-15-10-3-1-2-4-11(10)18-13/h1-4H,5-9H2,(H2,14,19)
InChIKeyFIRDAWLLAAABSL-UHFFFAOYSA-N
XLogP1.24
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 126770624
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024
2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 131923933
2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 171912728
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 24632141
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide (CID 63337071) is 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is FIRDAWLLAAABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c14-12(19)9-16-5-7-17(8-6-16)13-15-10-3-1-2-4-11(10)18-13/h1-4H,5-9H2,(H2,14,19).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide?
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 276.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63337071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).