N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide

C16H20N8O2S — CID 170959061

IUPACN-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)NCC1CCN(n2c(N)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C16H20N8O2S/c17-4-8-27(25,26)21-9-11-2-6-23(7-3-11)24-14-12-1-5-19-15(12)20-10-13(14)22-16(24)18/h1,5,10-11,21H,2-3,6-9H2,(H2,18,22)(H,19,20)
InChIKeyWWPDMXCBNBMGQK-UHFFFAOYSA-N
MW388.46 g/mol
LogP0.29
Rot. Bonds5

About N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide

N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide (PubChem CID 170959061) has the molecular formula C16H20N8O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide
PubChem CID170959061
Molecular FormulaC16H20N8O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC NameN-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)NCC1CCN(n2c(N)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C16H20N8O2S/c17-4-8-27(25,26)21-9-11-2-6-23(7-3-11)24-14-12-1-5-19-15(12)20-10-13(14)22-16(24)18/h1,5,10-11,21H,2-3,6-9H2,(H2,18,22)(H,19,20)
InChIKeyWWPDMXCBNBMGQK-UHFFFAOYSA-N
XLogP0.29
TPSA145.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide with MolForge

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Related Compounds

N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]ethanesulfonamide
CID 163926356
[(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate
CID 174210857
1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate
CID 174212957
1-cyano-N-[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl]methanesulfonamide
CID 123551195
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142447
2-[4-[4-(1-methylsulfonylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile;molecular hydrogen
CID 142379859
2-[4-[4-[4-(trimethyl-λ4-sulfanyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146212959
2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142705
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 157188650
N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 67346165

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide?
The IUPAC name of N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide (CID 170959061) is N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide.
What is the SMILES notation for N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide?
The canonical SMILES for N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide is N#CCS(=O)(=O)NCC1CCN(n2c(N)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide?
The InChIKey is WWPDMXCBNBMGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2S/c17-4-8-27(25,26)21-9-11-2-6-23(7-3-11)24-14-12-1-5-19-15(12)20-10-13(14)22-16(24)18/h1,5,10-11,21H,2-3,6-9H2,(H2,18,22)(H,19,20).
What are the key properties of N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide?
N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide has a molecular weight of 388.46 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-amino-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-4-yl]methyl]-1-cyanomethanesulfonamide is sourced from PubChem (CID 170959061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).