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

C22H30N6O2S — CID 155921486

IUPAC6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCC(C)c1cc(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCNC4)SC4NCCC2C34)ccn1
InChIInChI=1S/C22H30N6O2S/c1-12(2)15-10-14(5-8-24-15)28-16-6-9-25-21-17(16)18(27-22(28)30)19(31-21)20(29)26-13-4-3-7-23-11-13/h5,8,10,12-13,16-17,21,23,25H,3-4,6-7,9,11H2,1-2H3,(H,26,29)(H,27,30)/t13-,16?,17?,21?/m1/s1
InChIKeyBBPUOJHHUPXODX-QSVYXZOGSA-N
MW442.59 g/mol
LogP1.87
Rot. Bonds4

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

6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155921486) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155921486
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCC(C)c1cc(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCNC4)SC4NCCC2C34)ccn1
InChIInChI=1S/C22H30N6O2S/c1-12(2)15-10-14(5-8-24-15)28-16-6-9-25-21-17(16)18(27-22(28)30)19(31-21)20(29)26-13-4-3-7-23-11-13/h5,8,10,12-13,16-17,21,23,25H,3-4,6-7,9,11H2,1-2H3,(H,26,29)(H,27,30)/t13-,16?,17?,21?/m1/s1
InChIKeyBBPUOJHHUPXODX-QSVYXZOGSA-N
XLogP1.87
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyridin-4-yl-piperazin-1-yl)-ethyl]-propionamide
CID 44338090
US10562891, Example 18
CID 154826716
US10800792, Example 669
CID 155921440
US10800792, Example 676
CID 155921445
US10800792, Example 677
CID 155921446
US10800792, Example 685
CID 155921454
US10800792, Example 692
CID 155921459
US10800792, Example 695
CID 155921462
US10800792, Example 697
CID 155921464
US10800792, Example 701
CID 155921467
US10800792, Example 709
CID 155921474
US10800792, Example 714
CID 155921477

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155921486) is 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-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)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CC(C)c1cc(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCNC4)SC4NCCC2C34)ccn1.
What is the InChIKey of 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is BBPUOJHHUPXODX-QSVYXZOGSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-12(2)15-10-14(5-8-24-15)28-16-6-9-25-21-17(16)18(27-22(28)30)19(31-21)20(29)26-13-4-3-7-23-11-13/h5,8,10,12-13,16-17,21,23,25H,3-4,6-7,9,11H2,1-2H3,(H,26,29)(H,27,30)/t13-,16?,17?,21?/m1/s1.
What are the key properties of 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[(3R)-piperidin-3-yl]-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155921486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).