N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide

C19H27N5O2S — CID 144680934

IUPACN-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide
SMILESCCN1CN(C2CCC(CNS(C)=O)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C19H27N5O2S/c1-3-23-12-24(14-6-4-13(5-7-14)10-22-27(2)26)17-15-8-9-20-18(15)21-11-16(17)19(23)25/h8-9,11,13-14,22H,3-7,10,12H2,1-2H3,(H,20,21)
InChIKeyXNEPZZUGPHAURC-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.24
Rot. Bonds5

About N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide

N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide (PubChem CID 144680934) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide
PubChem CID144680934
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide
SMILESCCN1CN(C2CCC(CNS(C)=O)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C19H27N5O2S/c1-3-23-12-24(14-6-4-13(5-7-14)10-22-27(2)26)17-15-8-9-20-18(15)21-11-16(17)19(23)25/h8-9,11,13-14,22H,3-7,10,12H2,1-2H3,(H,20,21)
InChIKeyXNEPZZUGPHAURC-UHFFFAOYSA-N
XLogP2.24
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide with MolForge

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Related Compounds

N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]-N-methylmethanesulfonamide
CID 78323706
13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 144680913
13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 90335921
2-[[4-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
CID 78319926
13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate
CID 144680943
13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine
CID 144680882
11-ethyl-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(2-methoxyethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methyl-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;11-(methylsulfanylmethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 158049681
1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine
CID 90335889
13-[4-[(dimethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-methyl-13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
CID 158617935
3-cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 141161049
2-[[4-[11-methyl-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methylamino]acetonitrile
CID 123190683
ethane;3-(10-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutan-1-amine
CID 162754090

Frequently Asked Questions

What is the IUPAC name of N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide?
The IUPAC name of N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide (CID 144680934) is N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide?
The canonical SMILES for N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide is CCN1CN(C2CCC(CNS(C)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide?
The InChIKey is XNEPZZUGPHAURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-3-23-12-24(14-6-4-13(5-7-14)10-22-27(2)26)17-15-8-9-20-18(15)21-11-16(17)19(23)25/h8-9,11,13-14,22H,3-7,10,12H2,1-2H3,(H,20,21).
What are the key properties of N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide?
N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide has a molecular weight of 389.53 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide is sourced from PubChem (CID 144680934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).