[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C21H22N2O4S — CID 7619914

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESNC(=O)C1CCN(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)CC1
InChIInChI=1S/C21H22N2O4S/c22-20(25)14-7-9-23(10-8-14)18(24)12-27-21(26)17-11-15-6-5-13-3-1-2-4-16(13)19(15)28-17/h1-4,11,14H,5-10,12H2,(H2,22,25)
InChIKeyAJPWPWUMFFKOKX-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.39
Rot. Bonds4

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 7619914) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID7619914
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESNC(=O)C1CCN(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)CC1
InChIInChI=1S/C21H22N2O4S/c22-20(25)14-7-9-23(10-8-14)18(24)12-27-21(26)17-11-15-6-5-13-3-1-2-4-16(13)19(15)28-17/h1-4,11,14H,5-10,12H2,(H2,22,25)
InChIKeyAJPWPWUMFFKOKX-UHFFFAOYSA-N
XLogP2.39
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7620005
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16575466
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7618941
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891375
3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 24557088
[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253191
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619444
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683699

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 7619914) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is NC(=O)C1CCN(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)CC1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is AJPWPWUMFFKOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c22-20(25)14-7-9-23(10-8-14)18(24)12-27-21(26)17-11-15-6-5-13-3-1-2-4-16(13)19(15)28-17/h1-4,11,14H,5-10,12H2,(H2,22,25).
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 7619914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).