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

C28H32FN5O3S — CID 155922518

IUPAC7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2F)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCCN(C)C3)SC3NCCC1C23
InChIInChI=1S/C28H32FN5O3S/c1-16-14-18(37-22-8-4-3-7-19(22)29)9-10-20(16)34-21-11-12-30-27-23(21)24(32-28(34)36)25(38-27)26(35)31-17-6-5-13-33(2)15-17/h3-4,7-10,14,17,21,23,27,30H,5-6,11-13,15H2,1-2H3,(H,31,35)(H,32,36)/t17-,21?,23?,27?/m0/s1
InChIKeyGPVHBHCHLAZRSO-VHHOUOLASA-N
MW537.66 g/mol
LogP3.93
Rot. Bonds5

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

7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922518) has the molecular formula C28H32FN5O3S and a molecular weight of 537.66 g/mol. Its IUPAC name is 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922518
Molecular FormulaC28H32FN5O3S
Molecular Weight537.66 g/mol
Exact Mass537.22
IUPAC Name7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2F)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCCN(C)C3)SC3NCCC1C23
InChIInChI=1S/C28H32FN5O3S/c1-16-14-18(37-22-8-4-3-7-19(22)29)9-10-20(16)34-21-11-12-30-27-23(21)24(32-28(34)36)25(38-27)26(35)31-17-6-5-13-33(2)15-17/h3-4,7-10,14,17,21,23,27,30H,5-6,11-13,15H2,1-2H3,(H,31,35)(H,32,36)/t17-,21?,23?,27?/m0/s1
InChIKeyGPVHBHCHLAZRSO-VHHOUOLASA-N
XLogP3.93
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922518) is 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-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-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2F)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCCN(C)C3)SC3NCCC1C23.
What is the InChIKey of 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is GPVHBHCHLAZRSO-VHHOUOLASA-N. The full InChI is InChI=1S/C28H32FN5O3S/c1-16-14-18(37-22-8-4-3-7-19(22)29)9-10-20(16)34-21-11-12-30-27-23(21)24(32-28(34)36)25(38-27)26(35)31-17-6-5-13-33(2)15-17/h3-4,7-10,14,17,21,23,27,30H,5-6,11-13,15H2,1-2H3,(H,31,35)(H,32,36)/t17-,21?,23?,27?/m0/s1.
What are the key properties of 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-fluorophenoxy)-2-methylphenyl]-N-[(3S)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).