N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide

C19H27N3O4S2 — CID 9322537

IUPACN,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCCC[C@H]3C)nc2c1
InChIInChI=1S/C19H27N3O4S2/c1-4-21(5-2)28(24,25)15-9-10-17-16(12-15)20-19(26-17)27-13-18(23)22-11-7-6-8-14(22)3/h9-10,12,14H,4-8,11,13H2,1-3H3/t14-/m1/s1
InChIKeyZFPHPOGHJMILGI-CQSZACIVSA-N
MW425.58 g/mol
LogP3.35
Rot. Bonds7

About N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide

N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 9322537) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
PubChem CID9322537
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC NameN,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCCC[C@H]3C)nc2c1
InChIInChI=1S/C19H27N3O4S2/c1-4-21(5-2)28(24,25)15-9-10-17-16(12-15)20-19(26-17)27-13-18(23)22-11-7-6-8-14(22)3/h9-10,12,14H,4-8,11,13H2,1-3H3/t14-/m1/s1
InChIKeyZFPHPOGHJMILGI-CQSZACIVSA-N
XLogP3.35
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 51140007
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322671
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488104

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide (CID 9322537) is N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCCC[C@H]3C)nc2c1.
What is the InChIKey of N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is ZFPHPOGHJMILGI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-4-21(5-2)28(24,25)15-9-10-17-16(12-15)20-19(26-17)27-13-18(23)22-11-7-6-8-14(22)3/h9-10,12,14H,4-8,11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 425.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 9322537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).