1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide

C30H32N6O4S — CID 155921558

IUPAC1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(NC(=O)C3CCCN(C(=O)CC#N)C3)SC3NCCC1C23
InChIInChI=1S/C30H32N6O4S/c1-18-16-21(40-20-7-3-2-4-8-20)9-10-22(18)36-23-12-14-32-28-25(23)26(33-30(36)39)29(41-28)34-27(38)19-6-5-15-35(17-19)24(37)11-13-31/h2-4,7-10,16,19,23,25,28,32H,5-6,11-12,14-15,17H2,1H3,(H,33,39)(H,34,38)
InChIKeyGSTORZSVRWDJCK-UHFFFAOYSA-N
MW572.69 g/mol
LogP3.81
Rot. Bonds6

About 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide

1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide (PubChem CID 155921558) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide
PubChem CID155921558
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(NC(=O)C3CCCN(C(=O)CC#N)C3)SC3NCCC1C23
InChIInChI=1S/C30H32N6O4S/c1-18-16-21(40-20-7-3-2-4-8-20)9-10-22(18)36-23-12-14-32-28-25(23)26(33-30(36)39)29(41-28)34-27(38)19-6-5-15-35(17-19)24(37)11-13-31/h2-4,7-10,16,19,23,25,28,32H,5-6,11-12,14-15,17H2,1H3,(H,33,39)(H,34,38)
InChIKeyGSTORZSVRWDJCK-UHFFFAOYSA-N
XLogP3.81
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide?
The IUPAC name of 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide (CID 155921558) is 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(NC(=O)C3CCCN(C(=O)CC#N)C3)SC3NCCC1C23.
What is the InChIKey of 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide?
The InChIKey is GSTORZSVRWDJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-18-16-21(40-20-7-3-2-4-8-20)9-10-22(18)36-23-12-14-32-28-25(23)26(33-30(36)39)29(41-28)34-27(38)19-6-5-15-35(17-19)24(37)11-13-31/h2-4,7-10,16,19,23,25,28,32H,5-6,11-12,14-15,17H2,1H3,(H,33,39)(H,34,38).
What are the key properties of 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide?
1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoacetyl)-N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 155921558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).