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

C18H19N3O2S — CID 3651578

IUPAC5-(3,5-dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCC1CC(C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1
InChIInChI=1S/C18H19N3O2S/c1-11-7-12(2)10-20(9-11)18(23)14-8-13-16(24-14)19-15-5-3-4-6-21(15)17(13)22/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyXPHCGBVZWQEFIZ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.03
Rot. Bonds1

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

5-(3,5-dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 3651578) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidine-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-(3,5-dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID3651578
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-(3,5-dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCC1CC(C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1
InChIInChI=1S/C18H19N3O2S/c1-11-7-12(2)10-20(9-11)18(23)14-8-13-16(24-14)19-15-5-3-4-6-21(15)17(13)22/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyXPHCGBVZWQEFIZ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,5-dimethylpiperidine-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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Launch Full Analysis

Related Compounds

N-cyclopentyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158349
N,N-diethyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 866625
2-[(4,4-dimethyl-1,3-oxazolidin-3-yl)carbonyl]-9-methyl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 866639
N-isopropyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059275
N-(3-methoxypropyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059297
N-allyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158353
N-allyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158417
N-(sec-butyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3329816
N-isobutyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3466003
N-(sec-butyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3589942
N-butyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3626347
9-methyl-2-[(2-methylpiperidin-1-yl)carbonyl]-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 4138177

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidine-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-(3,5-dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 3651578) is 5-(3,5-dimethylpiperidine-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-(3,5-dimethylpiperidine-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-(3,5-dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CC1CC(C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1.
What is the InChIKey of 5-(3,5-dimethylpiperidine-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 XPHCGBVZWQEFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-7-12(2)10-20(9-11)18(23)14-8-13-16(24-14)19-15-5-3-4-6-21(15)17(13)22/h3-6,8,11-12H,7,9-10H2,1-2H3.
What are the key properties of 5-(3,5-dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-(3,5-dimethylpiperidine-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 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidine-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 3651578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).