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

C17H17N3O2S — CID 866626

IUPAC10-methyl-5-(piperidine-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)N4CCCCC4)sc3nc12
InChIInChI=1S/C17H17N3O2S/c1-11-6-5-9-20-14(11)18-15-12(16(20)21)10-13(23-15)17(22)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyDMIVZMJLJMJGIT-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.84
Rot. Bonds1

About 10-methyl-5-(piperidine-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-(piperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 866626) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 10-methyl-5-(piperidine-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-(piperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID866626
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name10-methyl-5-(piperidine-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)N4CCCCC4)sc3nc12
InChIInChI=1S/C17H17N3O2S/c1-11-6-5-9-20-14(11)18-15-12(16(20)21)10-13(23-15)17(22)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyDMIVZMJLJMJGIT-UHFFFAOYSA-N
XLogP2.84
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-(piperidine-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-(piperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 866626) is 10-methyl-5-(piperidine-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-(piperidine-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-(piperidine-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)N4CCCCC4)sc3nc12.
What is the InChIKey of 10-methyl-5-(piperidine-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 DMIVZMJLJMJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-6-5-9-20-14(11)18-15-12(16(20)21)10-13(23-15)17(22)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 10-methyl-5-(piperidine-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-(piperidine-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 327.41 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-(piperidine-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 866626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).