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6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C26H35N5O4S — CID 155922812

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

IUPAC6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4)C4CCNC(S2)C34)C1
InChIInChI=1S/C26H35N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h7-10,15-16,19,21,25,27H,4-6,11-14H2,1-3H3,(H,28,33)(H,29,34)/t16-,19?,21?,25?/m1/s1
InChIKeyUXCQXAOSWHTVTJ-UALGTNEHSA-N
MW513.66 g/mol
LogP2.78
Rot. Bonds6

About 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922812) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922812
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4)C4CCNC(S2)C34)C1
InChIInChI=1S/C26H35N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h7-10,15-16,19,21,25,27H,4-6,11-14H2,1-3H3,(H,28,33)(H,29,34)/t16-,19?,21?,25?/m1/s1
InChIKeyUXCQXAOSWHTVTJ-UALGTNEHSA-N
XLogP2.78
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922812) is 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CCC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4)C4CCNC(S2)C34)C1.
What is the InChIKey of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is UXCQXAOSWHTVTJ-UALGTNEHSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h7-10,15-16,19,21,25,27H,4-6,11-14H2,1-3H3,(H,28,33)(H,29,34)/t16-,19?,21?,25?/m1/s1.
What are the key properties of 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-7-(4-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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