(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate

C23H26N2O3S — CID 173087477

IUPAC(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate
SMILESCN1CCC(=C2c3ccccc3CCc3sc(CC(=O)OCC(N)=O)cc32)CC1
InChIInChI=1S/C23H26N2O3S/c1-25-10-8-16(9-11-25)23-18-5-3-2-4-15(18)6-7-20-19(23)12-17(29-20)13-22(27)28-14-21(24)26/h2-5,12H,6-11,13-14H2,1H3,(H2,24,26)
InChIKeyXSNDBZVCZQJQOE-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.95
Rot. Bonds4

About (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate

(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate (PubChem CID 173087477) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate
PubChem CID173087477
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate
SMILESCN1CCC(=C2c3ccccc3CCc3sc(CC(=O)OCC(N)=O)cc32)CC1
InChIInChI=1S/C23H26N2O3S/c1-25-10-8-16(9-11-25)23-18-5-3-2-4-15(18)6-7-20-19(23)12-17(29-20)13-22(27)28-14-21(24)26/h2-5,12H,6-11,13-14H2,1H3,(H2,24,26)
InChIKeyXSNDBZVCZQJQOE-UHFFFAOYSA-N
XLogP2.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]carbamate
CID 68785463
ethyl 2-(1-ethylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
CID 71256106
N-methoxy-N-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]formamide
CID 141241259
ethyl 2-[1-[2-(2-ethoxy-2-oxoethoxy)ethyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate;hydrochloride
CID 140559181
ethyl 2-[1-(2-ethoxyethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate
CID 68782716
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride
CID 19906296
4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid
CID 68784216
4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-1-methylpiperidine
CID 12909393
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide
CID 25144537
methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride
CID 140559169
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
(Z)-but-2-enedioate;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 45479747

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate (CID 173087477) is (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate is CN1CCC(=C2c3ccccc3CCc3sc(CC(=O)OCC(N)=O)cc32)CC1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate?
The InChIKey is XSNDBZVCZQJQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-25-10-8-16(9-11-25)23-18-5-3-2-4-15(18)6-7-20-19(23)12-17(29-20)13-22(27)28-14-21(24)26/h2-5,12H,6-11,13-14H2,1H3,(H2,24,26).
What are the key properties of (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate?
(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate has a molecular weight of 410.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate is sourced from PubChem (CID 173087477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).