1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide

C16H20ClN3O2S — CID 71719199

IUPAC1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
SMILESCSCCNC(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C16H20ClN3O2S/c1-23-9-6-18-15(21)11-4-7-20(8-5-11)16-19-13-10-12(17)2-3-14(13)22-16/h2-3,10-11H,4-9H2,1H3,(H,18,21)
InChIKeyIHETZMCQHGPOGT-UHFFFAOYSA-N
MW353.88 g/mol
LogP3.18
Rot. Bonds5

About 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide

1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide (PubChem CID 71719199) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
PubChem CID71719199
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
SMILESCSCCNC(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C16H20ClN3O2S/c1-23-9-6-18-15(21)11-4-7-20(8-5-11)16-19-13-10-12(17)2-3-14(13)22-16/h2-3,10-11H,4-9H2,1H3,(H,18,21)
InChIKeyIHETZMCQHGPOGT-UHFFFAOYSA-N
XLogP3.18
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.18
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

2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11294094
5-Chloro-N-(4-ethylphenyl)benzo[d]oxazol-2-amine
CID 49843567
1-[4-(1,3-Benzoxazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 1504182
N-(5-Chloro-1,3-Benzoxazol-2-Yl)-2-Cyclopentylacetamide
CID 20965265
5-Chloro-N-phenylbenzo(d)oxazol-2-amine
CID 4915226
5-Chloro-2-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949696
1-[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 752302
2-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(morpholin-4-yl)ethanone
CID 975667
7-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2374213
N-(2-aminophenyl)-4-((5-chlorobenzo[d]oxazol-2-ylamino)methyl)benzamide
CID 10111144
4-(5-Chlorobenzoxazol-2-yl)-1,4-diazabicyclo[3.2.2]nonane
CID 22495788

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide (CID 71719199) is 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide is CSCCNC(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide?
The InChIKey is IHETZMCQHGPOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-23-9-6-18-15(21)11-4-7-20(8-5-11)16-19-13-10-12(17)2-3-14(13)22-16/h2-3,10-11H,4-9H2,1H3,(H,18,21).
What are the key properties of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide?
1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide has a molecular weight of 353.88 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(2-methylsulfanylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 71719199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).