[1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate

C23H31NO5S2 — CID 17468679

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO5S2/c1-15(21(25)23-12-16-9-17(13-23)11-18(10-16)14-23)29-22(26)20-19(5-8-30-20)31(27,28)24-6-3-2-4-7-24/h5,8,15-18H,2-4,6-7,9-14H2,1H3
InChIKeyNQQMUOPQFFSURV-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.25
Rot. Bonds6

About [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate

[1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 17468679) has the molecular formula C23H31NO5S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID17468679
Molecular FormulaC23H31NO5S2
Molecular Weight465.64 g/mol
Exact Mass465.16
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO5S2/c1-15(21(25)23-12-16-9-17(13-23)11-18(10-16)14-23)29-22(26)20-19(5-8-30-20)31(27,28)24-6-3-2-4-7-24/h5,8,15-18H,2-4,6-7,9-14H2,1H3
InChIKeyNQQMUOPQFFSURV-UHFFFAOYSA-N
XLogP4.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate with MolForge

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Related Compounds

(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 42938513
N-(1-adamantylmethyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 38028874
(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 43036337
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494323
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33080715
methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122334493
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55588563
3-piperidin-1-ylsulfonyl-N,N-dipropylthiophene-2-carboxamide
CID 55524372

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate (CID 17468679) is [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate is CC(OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is NQQMUOPQFFSURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5S2/c1-15(21(25)23-12-16-9-17(13-23)11-18(10-16)14-23)29-22(26)20-19(5-8-30-20)31(27,28)24-6-3-2-4-7-24/h5,8,15-18H,2-4,6-7,9-14H2,1H3.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 465.64 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 17468679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).