2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole

C16H22N2OS — CID 86109288

IUPAC2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole
SMILESCC1CCCCN1CCCSc1nc2ccccc2o1
InChIInChI=1S/C16H22N2OS/c1-13-7-4-5-10-18(13)11-6-12-20-16-17-14-8-2-3-9-15(14)19-16/h2-3,8-9,13H,4-7,10-12H2,1H3
InChIKeyFSIMRCCVGMZVHR-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole

2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole (PubChem CID 86109288) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole
PubChem CID86109288
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole
SMILESCC1CCCCN1CCCSc1nc2ccccc2o1
InChIInChI=1S/C16H22N2OS/c1-13-7-4-5-10-18(13)11-6-12-20-16-17-14-8-2-3-9-15(14)19-16/h2-3,8-9,13H,4-7,10-12H2,1H3
InChIKeyFSIMRCCVGMZVHR-UHFFFAOYSA-N
XLogP4.18
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
CID 62577459
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 62577042
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140841
2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
CID 23766478
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole (CID 86109288) is 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole is CC1CCCCN1CCCSc1nc2ccccc2o1.
What is the InChIKey of 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The InChIKey is FSIMRCCVGMZVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-13-7-4-5-10-18(13)11-6-12-20-16-17-14-8-2-3-9-15(14)19-16/h2-3,8-9,13H,4-7,10-12H2,1H3.
What are the key properties of 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole?
2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole has a molecular weight of 290.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 86109288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).