N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

C16H21F3N4OS — CID 46800492

IUPACN-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)nc1
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)12-3-4-14(20-10-12)22-5-7-23(8-6-22)15(25)21-11-13-2-1-9-24-13/h3-4,10,13H,1-2,5-9,11H2,(H,21,25)
InChIKeyCXNZAKGZMLHZMO-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.28
Rot. Bonds3

About N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (PubChem CID 46800492) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
PubChem CID46800492
Molecular FormulaC16H21F3N4OS
Molecular Weight374.43 g/mol
Exact Mass374.14
IUPAC NameN-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)nc1
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)12-3-4-14(20-10-12)22-5-7-23(8-6-22)15(25)21-11-13-2-1-9-24-13/h3-4,10,13H,1-2,5-9,11H2,(H,21,25)
InChIKeyCXNZAKGZMLHZMO-UHFFFAOYSA-N
XLogP2.28
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.28
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

4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea
CID 133219887
N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 4842429
1-(oxolan-2-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]methanamine
CID 114908402
6-[4-(2-cyclohexylacetyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 68740839
6-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 724881
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
N-(oxolan-2-ylmethyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68738911
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (CID 46800492) is N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is FC(F)(F)c1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)nc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The InChIKey is CXNZAKGZMLHZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS/c17-16(18,19)12-3-4-14(20-10-12)22-5-7-23(8-6-22)15(25)21-11-13-2-1-9-24-13/h3-4,10,13H,1-2,5-9,11H2,(H,21,25).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 374.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 46800492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).