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

C28H33N5O3S — CID 155921588

IUPAC7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)NC3CCN(C)CC3)SC3NCCC1C23
InChIInChI=1S/C28H33N5O3S/c1-17-16-20(36-19-6-4-3-5-7-19)8-9-21(17)33-22-10-13-29-27-23(22)24(31-28(33)35)25(37-27)26(34)30-18-11-14-32(2)15-12-18/h3-9,16,18,22-23,27,29H,10-15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyKYMFGMYRSKEZEO-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.79
Rot. Bonds5

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

7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921588) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921588
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)NC3CCN(C)CC3)SC3NCCC1C23
InChIInChI=1S/C28H33N5O3S/c1-17-16-20(36-19-6-4-3-5-7-19)8-9-21(17)33-22-10-13-29-27-23(22)24(31-28(33)35)25(37-27)26(34)30-18-11-14-32(2)15-12-18/h3-9,16,18,22-23,27,29H,10-15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyKYMFGMYRSKEZEO-UHFFFAOYSA-N
XLogP3.79
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921588) is 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)NC3CCN(C)CC3)SC3NCCC1C23.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is KYMFGMYRSKEZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-17-16-20(36-19-6-4-3-5-7-19)8-9-21(17)33-22-10-13-29-27-23(22)24(31-28(33)35)25(37-27)26(34)30-18-11-14-32(2)15-12-18/h3-9,16,18,22-23,27,29H,10-15H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).