Skip to content

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

C25H33N5O3S — CID 155921495

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

IUPAC7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cccc(C4CCOCC4)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H33N5O3S/c31-23(28-17-4-2-9-26-14-17)22-21-20-19(6-10-27-24(20)34-22)30(25(32)29-21)18-5-1-3-16(13-18)15-7-11-33-12-8-15/h1,3,5,13,15,17,19-20,24,26-27H,2,4,6-12,14H2,(H,28,31)(H,29,32)/t17-,19?,20?,24?/m1/s1
InChIKeyVVPVVHQCFWZVIL-MQKVROSBSA-N
MW483.64 g/mol
LogP2.24
Rot. Bonds4

About 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921495) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921495
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cccc(C4CCOCC4)c3)C3CCNC(S1)C23
InChIInChI=1S/C25H33N5O3S/c31-23(28-17-4-2-9-26-14-17)22-21-20-19(6-10-27-24(20)34-22)30(25(32)29-21)18-5-1-3-16(13-18)15-7-11-33-12-8-15/h1,3,5,13,15,17,19-20,24,26-27H,2,4,6-12,14H2,(H,28,31)(H,29,32)/t17-,19?,20?,24?/m1/s1
InChIKeyVVPVVHQCFWZVIL-MQKVROSBSA-N
XLogP2.24
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921495) is 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-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-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is O=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3cccc(C4CCOCC4)c3)C3CCNC(S1)C23.
What is the InChIKey of 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is VVPVVHQCFWZVIL-MQKVROSBSA-N. The full InChI is InChI=1S/C25H33N5O3S/c31-23(28-17-4-2-9-26-14-17)22-21-20-19(6-10-27-24(20)34-22)30(25(32)29-21)18-5-1-3-16(13-18)15-7-11-33-12-8-15/h1,3,5,13,15,17,19-20,24,26-27H,2,4,6-12,14H2,(H,28,31)(H,29,32)/t17-,19?,20?,24?/m1/s1.
What are the key properties of 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(oxan-4-yl)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.