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

C27H29N5O4S — CID 155922608

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)NC3CCNC(=O)C3)SC3NCCC1C23
InChIInChI=1S/C27H29N5O4S/c1-15-13-18(36-17-5-3-2-4-6-17)7-8-19(15)32-20-10-12-29-26-22(20)23(31-27(32)35)24(37-26)25(34)30-16-9-11-28-21(33)14-16/h2-8,13,16,20,22,26,29H,9-12,14H2,1H3,(H,28,33)(H,30,34)(H,31,35)
InChIKeySAXGBVDAIYWKCC-UHFFFAOYSA-N
MW519.63 g/mol
LogP2.97
Rot. Bonds5

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

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922608) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922608
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)NC3CCNC(=O)C3)SC3NCCC1C23
InChIInChI=1S/C27H29N5O4S/c1-15-13-18(36-17-5-3-2-4-6-17)7-8-19(15)32-20-10-12-29-26-22(20)23(31-27(32)35)24(37-26)25(34)30-16-9-11-28-21(33)14-16/h2-8,13,16,20,22,26,29H,9-12,14H2,1H3,(H,28,33)(H,30,34)(H,31,35)
InChIKeySAXGBVDAIYWKCC-UHFFFAOYSA-N
XLogP2.97
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-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)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922608) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-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)-6-oxo-N-(2-oxopiperidin-4-yl)-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)-6-oxo-N-(2-oxopiperidin-4-yl)-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)NC3CCNC(=O)C3)SC3NCCC1C23.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is SAXGBVDAIYWKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-15-13-18(36-17-5-3-2-4-6-17)7-8-19(15)32-20-10-12-29-26-22(20)23(31-27(32)35)24(37-26)25(34)30-16-9-11-28-21(33)14-16/h2-8,13,16,20,22,26,29H,9-12,14H2,1H3,(H,28,33)(H,30,34)(H,31,35).
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(2-oxopiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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