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

C24H30N2O2S — CID 68785463

IUPACtert-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
SMILESCN1CCC(=C2c3ccccc3CCc3sc(NC(=O)OC(C)(C)C)cc32)CC1
InChIInChI=1S/C24H30N2O2S/c1-24(2,3)28-23(27)25-21-15-19-20(29-21)10-9-16-7-5-6-8-18(16)22(19)17-11-13-26(4)14-12-17/h5-8,15H,9-14H2,1-4H3,(H,25,27)
InChIKeySGBVTORJVXIJKK-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.72
Rot. Bonds1

About 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

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 (PubChem CID 68785463) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68785463
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Nametert-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
SMILESCN1CCC(=C2c3ccccc3CCc3sc(NC(=O)OC(C)(C)C)cc32)CC1
InChIInChI=1S/C24H30N2O2S/c1-24(2,3)28-23(27)25-21-15-19-20(29-21)10-9-16-7-5-6-8-18(16)22(19)17-11-13-26(4)14-12-17/h5-8,15H,9-14H2,1-4H3,(H,25,27)
InChIKeySGBVTORJVXIJKK-UHFFFAOYSA-N
XLogP5.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
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
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
4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-1-methylpiperidine
CID 12909393
tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095
(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
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride
CID 140559169
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate
CID 11639319
tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
CID 46942049
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(=C2c3ccccc3CCc3sc(NC(=O)OC(C)(C)C)cc32)CC1.
What is the InChIKey of 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?
The InChIKey is SGBVTORJVXIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-24(2,3)28-23(27)25-21-15-19-20(29-21)10-9-16-7-5-6-8-18(16)22(19)17-11-13-26(4)14-12-17/h5-8,15H,9-14H2,1-4H3,(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 410.58 g/mol, XLogP of 5.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68785463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).