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

C19H19N3OS — CID 1430254

IUPAC4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19N3OS/c24-19(20-15-6-2-1-3-7-15)22-12-10-14(11-13-22)18-21-16-8-4-5-9-17(16)23-18/h1-9,14H,10-13H2,(H,20,24)
InChIKeyJSGXQVMOKPANIU-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.40
Rot. Bonds2

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

4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide (PubChem CID 1430254) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
PubChem CID1430254
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19N3OS/c24-19(20-15-6-2-1-3-7-15)22-12-10-14(11-13-22)18-21-16-8-4-5-9-17(16)23-18/h1-9,14H,10-13H2,(H,20,24)
InChIKeyJSGXQVMOKPANIU-UHFFFAOYSA-N
XLogP4.40
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.40
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-ethylpiperidine-1-carbothioamide
CID 43815862
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
CID 39952257
4-(1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 43815863
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide
CID 21008648
4-(1,3-benzoxazol-2-yl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 644531
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 16577327
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 95169474
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
4-(1,3-benzoxazol-2-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 1429802
4-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 38202837
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide (CID 1430254) is 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide is S=C(Nc1ccccc1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide?
The InChIKey is JSGXQVMOKPANIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c24-19(20-15-6-2-1-3-7-15)22-12-10-14(11-13-22)18-21-16-8-4-5-9-17(16)23-18/h1-9,14H,10-13H2,(H,20,24).
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide?
4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide has a molecular weight of 337.45 g/mol, XLogP of 4.40, 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-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 1430254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).