10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C18H19N3O2S — CID 4138177

IUPAC10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCCCC4C)sc3nc12
InChIInChI=1S/C18H19N3O2S/c1-11-6-5-9-21-15(11)19-16-13(17(21)22)10-14(24-16)18(23)20-8-4-3-7-12(20)2/h5-6,9-10,12H,3-4,7-8H2,1-2H3
InChIKeyBSDXRIZJTUWBFM-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.23
Rot. Bonds1

About 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 4138177) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4138177
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCCCC4C)sc3nc12
InChIInChI=1S/C18H19N3O2S/c1-11-6-5-9-21-15(11)19-16-13(17(21)22)10-14(24-16)18(23)20-8-4-3-7-12(20)2/h5-6,9-10,12H,3-4,7-8H2,1-2H3
InChIKeyBSDXRIZJTUWBFM-UHFFFAOYSA-N
XLogP3.23
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4138177) is 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4C)sc3nc12.
What is the InChIKey of 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is BSDXRIZJTUWBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-6-5-9-21-15(11)19-16-13(17(21)22)10-14(24-16)18(23)20-8-4-3-7-12(20)2/h5-6,9-10,12H,3-4,7-8H2,1-2H3.
What are the key properties of 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 341.44 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-(2-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 4138177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).