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

C27H31N5O3S — CID 155921598

IUPAC7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-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)N[C@H]3CCCNC3)SC3NCCC1C23
InChIInChI=1S/C27H31N5O3S/c1-16-14-19(35-18-7-3-2-4-8-18)9-10-20(16)32-21-11-13-29-26-22(21)23(31-27(32)34)24(36-26)25(33)30-17-6-5-12-28-15-17/h2-4,7-10,14,17,21-22,26,28-29H,5-6,11-13,15H2,1H3,(H,30,33)(H,31,34)/t17-,21?,22?,26?/m0/s1
InChIKeyOJZXEFYASCMPEK-KAXXRHABSA-N
MW505.64 g/mol
LogP3.45
Rot. Bonds5

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-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-[(3S)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921598) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-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-[(3S)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921598
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-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)N[C@H]3CCCNC3)SC3NCCC1C23
InChIInChI=1S/C27H31N5O3S/c1-16-14-19(35-18-7-3-2-4-8-18)9-10-20(16)32-21-11-13-29-26-22(21)23(31-27(32)34)24(36-26)25(33)30-17-6-5-12-28-15-17/h2-4,7-10,14,17,21-22,26,28-29H,5-6,11-13,15H2,1H3,(H,30,33)(H,31,34)/t17-,21?,22?,26?/m0/s1
InChIKeyOJZXEFYASCMPEK-KAXXRHABSA-N
XLogP3.45
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-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-[(3S)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921598) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-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-[(3S)-piperidin-3-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-[(3S)-piperidin-3-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)N[C@H]3CCCNC3)SC3NCCC1C23.
What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is OJZXEFYASCMPEK-KAXXRHABSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-16-14-19(35-18-7-3-2-4-8-18)9-10-20(16)32-21-11-13-29-26-22(21)23(31-27(32)34)24(36-26)25(33)30-17-6-5-12-28-15-17/h2-4,7-10,14,17,21-22,26,28-29H,5-6,11-13,15H2,1H3,(H,30,33)(H,31,34)/t17-,21?,22?,26?/m0/s1.
What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3S)-piperidin-3-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-[(3S)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.45, 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-[(3S)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).