N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide

C18H27N5O4S — CID 7714359

IUPACN,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
SMILESCCN(CC)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc21
InChIInChI=1S/C18H27N5O4S/c1-4-21(5-2)18(24)13-27-23-17-11-15(8-9-16(17)19-20-23)28(25,26)22-10-6-7-14(3)12-22/h8-9,11,14H,4-7,10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyKSTGRQDSYJYXQF-CQSZACIVSA-N
MW409.51 g/mol
LogP1.15
Rot. Bonds7

About N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide

N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide (PubChem CID 7714359) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
PubChem CID7714359
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC NameN,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
SMILESCCN(CC)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc21
InChIInChI=1S/C18H27N5O4S/c1-4-21(5-2)18(24)13-27-23-17-11-15(8-9-16(17)19-20-23)28(25,26)22-10-6-7-14(3)12-22/h8-9,11,14H,4-7,10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyKSTGRQDSYJYXQF-CQSZACIVSA-N
XLogP1.15
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[6-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714347
2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
CID 7714314
N-[(2R)-butan-2-yl]-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714319
3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56578621
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxybutanamide
CID 24533977
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
CID 42989198
1-[(4-bromophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788487
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
1-(cyclopropylmethyl)-N,N-diethyl-5-(3-methylpiperidin-1-yl)sulfonylindazol-3-amine
CID 59648213
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
CID 7714335
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(6-morpholin-4-ylsulfonylbenzotriazol-1-yl)oxyethanone
CID 24581806

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide?
The IUPAC name of N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide (CID 7714359) is N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide.
What is the SMILES notation for N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide?
The canonical SMILES for N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide is CCN(CC)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc21.
What is the InChIKey of N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide?
The InChIKey is KSTGRQDSYJYXQF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-4-21(5-2)18(24)13-27-23-17-11-15(8-9-16(17)19-20-23)28(25,26)22-10-6-7-14(3)12-22/h8-9,11,14H,4-7,10,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide?
N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide has a molecular weight of 409.51 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide is sourced from PubChem (CID 7714359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).