4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole

C20H21N5O4S2 — CID 42989198

IUPAC4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3nnn(OCc4coc(-c5cccs5)n4)c3c2)C1
InChIInChI=1S/C20H21N5O4S2/c1-14-4-2-8-24(11-14)31(26,27)16-6-7-17-18(10-16)25(23-22-17)29-13-15-12-28-20(21-15)19-5-3-9-30-19/h3,5-7,9-10,12,14H,2,4,8,11,13H2,1H3
InChIKeyKRFOCMMUNZJFIT-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.20
Rot. Bonds6

About 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole

4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 42989198) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID42989198
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3nnn(OCc4coc(-c5cccs5)n4)c3c2)C1
InChIInChI=1S/C20H21N5O4S2/c1-14-4-2-8-24(11-14)31(26,27)16-6-7-17-18(10-16)25(23-22-17)29-13-15-12-28-20(21-15)19-5-3-9-30-19/h3,5-7,9-10,12,14H,2,4,8,11,13H2,1H3
InChIKeyKRFOCMMUNZJFIT-UHFFFAOYSA-N
XLogP3.20
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56578621
N-cyclopropyl-2-[6-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714347
N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714359
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
CID 7714335
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxybutanamide
CID 24533977
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 25470896
N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144851
1-[(4-bromophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788487
2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
CID 7714314
1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788491
2-methyl-6-(3-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759837
N-(2-methyl-1-thiophen-2-ylpropyl)-2-(6-morpholin-4-ylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 24581802

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole (CID 42989198) is 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole is CC1CCCN(S(=O)(=O)c2ccc3nnn(OCc4coc(-c5cccs5)n4)c3c2)C1.
What is the InChIKey of 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is KRFOCMMUNZJFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-14-4-2-8-24(11-14)31(26,27)16-6-7-17-18(10-16)25(23-22-17)29-13-15-12-28-20(21-15)19-5-3-9-30-19/h3,5-7,9-10,12,14H,2,4,8,11,13H2,1H3.
What are the key properties of 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole?
4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 459.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 42989198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).