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

C17H17N3O2S — CID 4282213

IUPAC5-(3-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCC1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1
InChIInChI=1S/C17H17N3O2S/c1-11-5-4-7-19(10-11)17(22)13-9-12-15(23-13)18-14-6-2-3-8-20(14)16(12)21/h2-3,6,8-9,11H,4-5,7,10H2,1H3
InChIKeySOMPQNVKUPBLEK-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.78
Rot. Bonds1

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

5-(3-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 4282213) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(3-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 Name5-(3-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4282213
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-(3-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCC1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1
InChIInChI=1S/C17H17N3O2S/c1-11-5-4-7-19(10-11)17(22)13-9-12-15(23-13)18-14-6-2-3-8-20(14)16(12)21/h2-3,6,8-9,11H,4-5,7,10H2,1H3
InChIKeySOMPQNVKUPBLEK-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-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 5-(3-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4282213) is 5-(3-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 5-(3-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 5-(3-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CC1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1.
What is the InChIKey of 5-(3-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 SOMPQNVKUPBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-5-4-7-19(10-11)17(22)13-9-12-15(23-13)18-14-6-2-3-8-20(14)16(12)21/h2-3,6,8-9,11H,4-5,7,10H2,1H3.
What are the key properties of 5-(3-methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-(3-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 327.41 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-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 4282213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).