5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile

C18H17N7S — CID 136980264

IUPAC5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1
InChIInChI=1S/C18H17N7S/c19-9-13-1-2-14(26-13)10-24-7-4-12(5-8-24)16-17-15-3-6-20-18(15)21-11-25(17)23-22-16/h1-3,6,11-12,20H,4-5,7-8,10H2
InChIKeyGLTHTYRWIILEGV-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.92
Rot. Bonds3

About 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile

5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 136980264) has the molecular formula C18H17N7S and a molecular weight of 363.45 g/mol. Its IUPAC name is 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile
PubChem CID136980264
Molecular FormulaC18H17N7S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1
InChIInChI=1S/C18H17N7S/c19-9-13-1-2-14(26-13)10-24-7-4-12(5-8-24)16-17-15-3-6-20-18(15)21-11-25(17)23-22-16/h1-3,6,11-12,20H,4-5,7-8,10H2
InChIKeyGLTHTYRWIILEGV-UHFFFAOYSA-N
XLogP2.92
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile (CID 136980264) is 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1.
What is the InChIKey of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is GLTHTYRWIILEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7S/c19-9-13-1-2-14(26-13)10-24-7-4-12(5-8-24)16-17-15-3-6-20-18(15)21-11-25(17)23-22-16/h1-3,6,11-12,20H,4-5,7-8,10H2.
What are the key properties of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile?
5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 363.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 136980264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).