1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide

C22H25N3O2S — CID 24606825

IUPAC1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25N3O2S/c26-21(23-12-15-28-16-17-6-2-1-3-7-17)18-10-13-25(14-11-18)22-24-19-8-4-5-9-20(19)27-22/h1-9,18H,10-16H2,(H,23,26)
InChIKeyBXWDNBDFKRJUTB-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.09
Rot. Bonds7

About 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide

1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide (PubChem CID 24606825) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide
PubChem CID24606825
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25N3O2S/c26-21(23-12-15-28-16-17-6-2-1-3-7-17)18-10-13-25(14-11-18)22-24-19-8-4-5-9-20(19)27-22/h1-9,18H,10-16H2,(H,23,26)
InChIKeyBXWDNBDFKRJUTB-UHFFFAOYSA-N
XLogP4.09
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
1-(1,3-benzoxazol-2-yl)-N-[2-(N-methylanilino)ethyl]piperidine-4-carboxamide
CID 24607473
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)piperidine-4-carboxamide
CID 4082568
1-(1,3-benzoxazol-2-yl)-N-(2,2-diphenylpropyl)piperidine-4-carboxamide
CID 24584539
1-(1,3-benzoxazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18145860
1-(1,3-benzoxazol-2-yl)-N-[3-(1-phenylethoxy)propyl]piperidine-4-carboxamide
CID 24654958
1-(1,3-benzoxazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 16594880
methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate
CID 42311490
1-(1,3-benzoxazol-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 17494872
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide (CID 24606825) is 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide is O=C(NCCSCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide?
The InChIKey is BXWDNBDFKRJUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21(23-12-15-28-16-17-6-2-1-3-7-17)18-10-13-25(14-11-18)22-24-19-8-4-5-9-20(19)27-22/h1-9,18H,10-16H2,(H,23,26).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24606825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).