4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide

C15H19N3OS — CID 43815862

IUPAC4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C15H19N3OS/c1-2-16-15(20)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)19-14/h3-6,11H,2,7-10H2,1H3,(H,16,20)
InChIKeyXNHJTHPVNCFTHM-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.90
Rot. Bonds2

About 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide

4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide (PubChem CID 43815862) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide
PubChem CID43815862
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C15H19N3OS/c1-2-16-15(20)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)19-14/h3-6,11H,2,7-10H2,1H3,(H,16,20)
InChIKeyXNHJTHPVNCFTHM-UHFFFAOYSA-N
XLogP2.90
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 1430254
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
4-(1,3-benzoxazol-2-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 1429802
4-(1,3-benzoxazol-2-yl)-N-(3-methoxypropyl)piperidine-1-carboxamide
CID 18532742
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-ethylpyridine-4-carboxamide
CID 131907444
4-(1,3-benzoxazol-2-yl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 644531
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-ethylpiperidin-2-yl)methanone
CID 75405318
4-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 38202837
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethoxybenzamide
CID 31187832

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide (CID 43815862) is 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide is CCNC(=S)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
The InChIKey is XNHJTHPVNCFTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-16-15(20)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)19-14/h3-6,11H,2,7-10H2,1H3,(H,16,20).
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide has a molecular weight of 289.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 43815862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).