5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C32H28N10O2S2 — CID 102155829

IUPAC5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESO=c1c2sc3nccnc3c2nc(N2CCCCC2)n1-c1cccc(-n2c(N3CCCCC3)nc3c(sc4nccnc43)c2=O)c1
InChIInChI=1S/C32H28N10O2S2/c43-29-25-21(23-27(45-25)35-12-10-33-23)37-31(39-14-3-1-4-15-39)41(29)19-8-7-9-20(18-19)42-30(44)26-22(24-28(46-26)36-13-11-34-24)38-32(42)40-16-5-2-6-17-40/h7-13,18H,1-6,14-17H2
InChIKeyKTOWXFANKMFTEL-UHFFFAOYSA-N
MW648.78 g/mol
LogP5.07
Rot. Bonds4

About 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 102155829) has the molecular formula C32H28N10O2S2 and a molecular weight of 648.78 g/mol. Its IUPAC name is 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID102155829
Molecular FormulaC32H28N10O2S2
Molecular Weight648.78 g/mol
Exact Mass648.18
IUPAC Name5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESO=c1c2sc3nccnc3c2nc(N2CCCCC2)n1-c1cccc(-n2c(N3CCCCC3)nc3c(sc4nccnc43)c2=O)c1
InChIInChI=1S/C32H28N10O2S2/c43-29-25-21(23-27(45-25)35-12-10-33-23)37-31(39-14-3-1-4-15-39)41(29)19-8-7-9-20(18-19)42-30(44)26-22(24-28(46-26)36-13-11-34-24)38-32(42)40-16-5-2-6-17-40/h7-13,18H,1-6,14-17H2
InChIKeyKTOWXFANKMFTEL-UHFFFAOYSA-N
XLogP5.07
TPSA127.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one 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 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 102155829) is 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is O=c1c2sc3nccnc3c2nc(N2CCCCC2)n1-c1cccc(-n2c(N3CCCCC3)nc3c(sc4nccnc43)c2=O)c1.
What is the InChIKey of 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is KTOWXFANKMFTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N10O2S2/c43-29-25-21(23-27(45-25)35-12-10-33-23)37-31(39-14-3-1-4-15-39)41(29)19-8-7-9-20(18-19)42-30(44)26-22(24-28(46-26)36-13-11-34-24)38-32(42)40-16-5-2-6-17-40/h7-13,18H,1-6,14-17H2.
What are the key properties of 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 648.78 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 102155829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).