4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

C22H25N3O2S — CID 20853588

IUPAC4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESCC1CC(C)CN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)C1
InChIInChI=1S/C22H25N3O2S/c1-13-10-14(2)12-24(11-13)21(26)16-7-5-9-25-19(16)23-20-18(22(25)27)15-6-3-4-8-17(15)28-20/h5,7,9,13-14H,3-4,6,8,10-12H2,1-2H3
InChIKeyIVOAGGFKFLUPPC-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.91
Rot. Bonds1

About 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (PubChem CID 20853588) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
PubChem CID20853588
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESCC1CC(C)CN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)C1
InChIInChI=1S/C22H25N3O2S/c1-13-10-14(2)12-24(11-13)21(26)16-7-5-9-25-19(16)23-20-18(22(25)27)15-6-3-4-8-17(15)28-20/h5,7,9,13-14H,3-4,6,8,10-12H2,1-2H3
InChIKeyIVOAGGFKFLUPPC-UHFFFAOYSA-N
XLogP3.91
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The IUPAC name of 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (CID 20853588) is 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.
What is the SMILES notation for 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The canonical SMILES for 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is CC1CC(C)CN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The InChIKey is IVOAGGFKFLUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13-10-14(2)12-24(11-13)21(26)16-7-5-9-25-19(16)23-20-18(22(25)27)15-6-3-4-8-17(15)28-20/h5,7,9,13-14H,3-4,6,8,10-12H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one has a molecular weight of 395.53 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is sourced from PubChem (CID 20853588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).