N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide

C30H35N5O4S — CID 155921550

IUPACN-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide
SMILESCCC(=O)N1CCC(C(=O)NC2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1
InChIInChI=1S/C30H35N5O4S/c1-3-24(36)34-15-12-19(13-16-34)27(37)33-29-26-25-23(11-14-31-28(25)40-29)35(30(38)32-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h4-10,17,19,23,25,28,31H,3,11-16H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyPKNQOCWPXSOXNJ-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.30
Rot. Bonds6

About N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide

N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide (PubChem CID 155921550) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide
PubChem CID155921550
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC NameN-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide
SMILESCCC(=O)N1CCC(C(=O)NC2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1
InChIInChI=1S/C30H35N5O4S/c1-3-24(36)34-15-12-19(13-16-34)27(37)33-29-26-25-23(11-14-31-28(25)40-29)35(30(38)32-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h4-10,17,19,23,25,28,31H,3,11-16H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyPKNQOCWPXSOXNJ-UHFFFAOYSA-N
XLogP4.30
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide?
The IUPAC name of N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide (CID 155921550) is N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide?
The canonical SMILES for N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide is CCC(=O)N1CCC(C(=O)NC2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)CC1.
What is the InChIKey of N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide?
The InChIKey is PKNQOCWPXSOXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-3-24(36)34-15-12-19(13-16-34)27(37)33-29-26-25-23(11-14-31-28(25)40-29)35(30(38)32-26)22-10-9-21(17-18(22)2)39-20-7-5-4-6-8-20/h4-10,17,19,23,25,28,31H,3,11-16H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide?
N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-en-3-yl]-1-propanoylpiperidine-4-carboxamide is sourced from PubChem (CID 155921550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).