1-cyano-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

C28H30N6O3S — CID 155921548

IUPAC1-cyano-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#N)C3)SC3NCCC1C23
InChIInChI=1S/C28H30N6O3S/c1-17-14-20(37-19-7-3-2-4-8-19)9-10-21(17)34-22-11-12-30-26-23(22)24(31-28(34)36)27(38-26)32-25(35)18-6-5-13-33(15-18)16-29/h2-4,7-10,14,18,22-23,26,30H,5-6,11-13,15H2,1H3,(H,31,36)(H,32,35)
InChIKeyHCCFVBPNSRKEEH-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.85
Rot. Bonds5

About 1-cyano-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-cyano-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 155921548) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-cyano-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-cyano-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 CID155921548
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name1-cyano-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#N)C3)SC3NCCC1C23
InChIInChI=1S/C28H30N6O3S/c1-17-14-20(37-19-7-3-2-4-8-19)9-10-21(17)34-22-11-12-30-26-23(22)24(31-28(34)36)27(38-26)32-25(35)18-6-5-13-33(15-18)16-29/h2-4,7-10,14,18,22-23,26,30H,5-6,11-13,15H2,1H3,(H,31,36)(H,32,35)
InChIKeyHCCFVBPNSRKEEH-UHFFFAOYSA-N
XLogP3.85
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-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-cyano-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 155921548) is 1-cyano-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-cyano-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-cyano-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#N)C3)SC3NCCC1C23.
What is the InChIKey of 1-cyano-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 HCCFVBPNSRKEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-17-14-20(37-19-7-3-2-4-8-19)9-10-21(17)34-22-11-12-30-26-23(22)24(31-28(34)36)27(38-26)32-25(35)18-6-5-13-33(15-18)16-29/h2-4,7-10,14,18,22-23,26,30H,5-6,11-13,15H2,1H3,(H,31,36)(H,32,35).
What are the key properties of 1-cyano-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-cyano-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 530.65 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-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 155921548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).