N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide

C17H25N3O3S2 — CID 112786832

IUPACN,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
SMILESCN1CCCCC1CCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1
InChIInChI=1S/C17H25N3O3S2/c1-19(2)25(21,22)14-7-8-16-15(12-14)18-17(23-16)24-11-9-13-6-4-5-10-20(13)3/h7-8,12-13H,4-6,9-11H2,1-3H3
InChIKeyFLQUEZMNCJOQOZ-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.04
Rot. Bonds6

About N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide

N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 112786832) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID112786832
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC NameN,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
SMILESCN1CCCCC1CCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1
InChIInChI=1S/C17H25N3O3S2/c1-19(2)25(21,22)14-7-8-16-15(12-14)18-17(23-16)24-11-9-13-6-4-5-10-20(13)3/h7-8,12-13H,4-6,9-11H2,1-3H3
InChIKeyFLQUEZMNCJOQOZ-UHFFFAOYSA-N
XLogP3.04
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-1-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]-6-oxopyridine-3-sulfonamide
CID 95264638
N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322537
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40814072
2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 40860397
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 8953954
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 8676455
2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 112780507
N-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]propanamide
CID 42903610

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide (CID 112786832) is N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide is CN1CCCCC1CCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1.
What is the InChIKey of N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is FLQUEZMNCJOQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-19(2)25(21,22)14-7-8-16-15(12-14)18-17(23-16)24-11-9-13-6-4-5-10-20(13)3/h7-8,12-13H,4-6,9-11H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 383.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 112786832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).