N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide

C16H24N4OS — CID 133185637

IUPACN-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H24N4OS/c22-16(18-12-15-5-3-11-21-15)20-9-7-19(8-10-20)13-14-4-1-2-6-17-14/h1-2,4,6,15H,3,5,7-13H2,(H,18,22)
InChIKeySQKPHCITODRTSO-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.25
Rot. Bonds4

About N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide

N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 133185637) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID133185637
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC NameN-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H24N4OS/c22-16(18-12-15-5-3-11-21-15)20-9-7-19(8-10-20)13-14-4-1-2-6-17-14/h1-2,4,6,15H,3,5,7-13H2,(H,18,22)
InChIKeySQKPHCITODRTSO-UHFFFAOYSA-N
XLogP1.25
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.25
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-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 1071352
N-[2-[(2S)-oxolan-2-yl]ethyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99708470
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
N-[3-[(2R)-oxan-2-yl]propyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99715154
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
4-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 47014446
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
CID 100570939
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17269940
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]acetamide
CID 110039319

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (CID 133185637) is N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCC1CCCO1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is SQKPHCITODRTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c22-16(18-12-15-5-3-11-21-15)20-9-7-19(8-10-20)13-14-4-1-2-6-17-14/h1-2,4,6,15H,3,5,7-13H2,(H,18,22).
What are the key properties of N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 320.46 g/mol, XLogP of 1.25, 4 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-(pyridin-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 133185637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).