tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate

C24H32N4O3S — CID 77412631

IUPACtert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CCC#N)CC4)CC1
InChIInChI=1S/C24H32N4O3S/c1-24(2,3)31-23(29)28(4)16-8-10-17(11-9-16)30-21-20-19-15(6-5-13-25)7-12-18(19)32-22(20)27-14-26-21/h14-17H,5-12H2,1-4H3
InChIKeyHLYNRLXDQYLVRM-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate (PubChem CID 77412631) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
PubChem CID77412631
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Nametert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CCC#N)CC4)CC1
InChIInChI=1S/C24H32N4O3S/c1-24(2,3)31-23(29)28(4)16-8-10-17(11-9-16)30-21-20-19-15(6-5-13-25)7-12-18(19)32-22(20)27-14-26-21/h14-17H,5-12H2,1-4H3
InChIKeyHLYNRLXDQYLVRM-UHFFFAOYSA-N
XLogP5.58
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
CID 77412624
tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
CID 88596923
tert-butyl N-[4-[[3-(3-amino-2-methoxy-3-oxopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412670
tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate
CID 123440792
2-aminoacetamide;N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;hydrochloride
CID 160793653
3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanenitrile
CID 123414399
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methanol
CID 159409797
tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol
CID 158779692
2-[12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
CID 77411425
2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
CID 77412612
[12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 123211634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate (CID 77412631) is tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CCC#N)CC4)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
The InChIKey is HLYNRLXDQYLVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-24(2,3)31-23(29)28(4)16-8-10-17(11-9-16)30-21-20-19-15(6-5-13-25)7-12-18(19)32-22(20)27-14-26-21/h14-17H,5-12H2,1-4H3.
What are the key properties of tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate has a molecular weight of 456.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 77412631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).