2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile

C22H22N4OS — CID 135247950

IUPAC2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCCC2)nc2c3c(sc2c1=O)CCC3
InChIInChI=1S/C22H22N4OS/c23-13-15-7-2-3-8-16(15)14-26-21(27)20-19(17-9-6-10-18(17)28-20)24-22(26)25-11-4-1-5-12-25/h2-3,7-8H,1,4-6,9-12,14H2
InChIKeyNFWWXQZBLVGTMV-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.86
Rot. Bonds3

About 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile

2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile (PubChem CID 135247950) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
PubChem CID135247950
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCCC2)nc2c3c(sc2c1=O)CCC3
InChIInChI=1S/C22H22N4OS/c23-13-15-7-2-3-8-16(15)14-26-21(27)20-19(17-9-6-10-18(17)28-20)24-22(26)25-11-4-1-5-12-25/h2-3,7-8H,1,4-6,9-12,14H2
InChIKeyNFWWXQZBLVGTMV-UHFFFAOYSA-N
XLogP3.86
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile with MolForge

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Related Compounds

2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 135248001
2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
CID 135247928
N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 135248006
2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 123752519
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid
CID 135236381
tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 123749318
5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 123771054

Frequently Asked Questions

What is the IUPAC name of 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile?
The IUPAC name of 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile (CID 135247950) is 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCCCC2)nc2c3c(sc2c1=O)CCC3.
What is the InChIKey of 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile?
The InChIKey is NFWWXQZBLVGTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c23-13-15-7-2-3-8-16(15)14-26-21(27)20-19(17-9-6-10-18(17)28-20)24-22(26)25-11-4-1-5-12-25/h2-3,7-8H,1,4-6,9-12,14H2.
What are the key properties of 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile?
2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile has a molecular weight of 390.51 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile is sourced from PubChem (CID 135247950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).