N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide

C16H19FN4OS — CID 9284434

IUPACN-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(CN2CCN(C(=S)Nc3ccccc3F)CC2)no1
InChIInChI=1S/C16H19FN4OS/c1-12-10-13(19-22-12)11-20-6-8-21(9-7-20)16(23)18-15-5-3-2-4-14(15)17/h2-5,10H,6-9,11H2,1H3,(H,18,23)
InChIKeyONJYIVMWQOEBCN-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.64
Rot. Bonds3

About N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide

N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide (PubChem CID 9284434) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide
PubChem CID9284434
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC NameN-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(CN2CCN(C(=S)Nc3ccccc3F)CC2)no1
InChIInChI=1S/C16H19FN4OS/c1-12-10-13(19-22-12)11-20-6-8-21(9-7-20)16(23)18-15-5-3-2-4-14(15)17/h2-5,10H,6-9,11H2,1H3,(H,18,23)
InChIKeyONJYIVMWQOEBCN-UHFFFAOYSA-N
XLogP2.64
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.64
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-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 86907151
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 74225240
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
N-[1-(2,6-difluorophenyl)propan-2-yl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 60504200
3-amino-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119835222
(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110646489
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
(5-methylfuran-2-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56810132
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide
CID 3873381
N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600526
N-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 86908237

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide (CID 9284434) is N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide is Cc1cc(CN2CCN(C(=S)Nc3ccccc3F)CC2)no1.
What is the InChIKey of N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is ONJYIVMWQOEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-12-10-13(19-22-12)11-20-6-8-21(9-7-20)16(23)18-15-5-3-2-4-14(15)17/h2-5,10H,6-9,11H2,1H3,(H,18,23).
What are the key properties of N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide?
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 334.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 9284434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).