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

C17H18N4O2S — CID 866600

IUPAC5-(4-ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C17H18N4O2S/c1-2-19-7-9-20(10-8-19)17(23)13-11-12-15(24-13)18-14-5-3-4-6-21(14)16(12)22/h3-6,11H,2,7-10H2,1H3
InChIKeyCCLRJKSBLKRJFN-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.69
Rot. Bonds2

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

5-(4-ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 866600) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-(4-ethylpiperazine-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-(4-ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID866600
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name5-(4-ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C17H18N4O2S/c1-2-19-7-9-20(10-8-19)17(23)13-11-12-15(24-13)18-14-5-3-4-6-21(14)16(12)22/h3-6,11H,2,7-10H2,1H3
InChIKeyCCLRJKSBLKRJFN-UHFFFAOYSA-N
XLogP1.69
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-ethylpiperazine-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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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-(4-ethylpiperazine-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-(4-ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 866600) is 5-(4-ethylpiperazine-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-(4-ethylpiperazine-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-(4-ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1.
What is the InChIKey of 5-(4-ethylpiperazine-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 CCLRJKSBLKRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-19-7-9-20(10-8-19)17(23)13-11-12-15(24-13)18-14-5-3-4-6-21(14)16(12)22/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 5-(4-ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-(4-ethylpiperazine-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 342.42 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazine-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 866600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).