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

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-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-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921654) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name	7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	155921654
Molecular Formula	C30H33N5O4S
Molecular Weight	559.69 g/mol
Exact Mass	559.23
IUPAC Name	7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N1CCC(NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1
InChI	InChI=1S/C30H33N5O4S/c1-3-24(36)34-15-12-19(13-16-34)32-28(37)27-26-25-23(11-14-31-29(25)40-27)35(30(38)33-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h3-10,17,19,23,25,29,31H,1,11-16H2,2H3,(H,32,37)(H,33,38)
InChIKey	OGJHDLPFSHKIHS-UHFFFAOYSA-N
XLogP	3.87
TPSA	103.01 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-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-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921654) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-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-(1-prop-2-enoylpiperidin-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-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC(NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1.

What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is OGJHDLPFSHKIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-3-24(36)34-15-12-19(13-16-34)32-28(37)27-26-25-23(11-14-31-29(25)40-27)35(30(38)33-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h3-10,17,19,23,25,29,31H,1,11-16H2,2H3,(H,32,37)(H,33,38).

What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-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-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 3.87, 6 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)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).