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

C20H16N4O4S — CID 2333179

IUPAC5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C20H16N4O4S/c25-18-13-12-15(29-17(13)21-16-5-1-2-6-24(16)18)20(27)23-9-7-22(8-10-23)19(26)14-4-3-11-28-14/h1-6,11-12H,7-10H2
InChIKeyOINULMSMXZNTIH-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.10
Rot. Bonds2

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

5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 2333179) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 5-[4-(furan-2-carbonyl)piperazine-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-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID2333179
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C20H16N4O4S/c25-18-13-12-15(29-17(13)21-16-5-1-2-6-24(16)18)20(27)23-9-7-22(8-10-23)19(26)14-4-3-11-28-14/h1-6,11-12H,7-10H2
InChIKeyOINULMSMXZNTIH-UHFFFAOYSA-N
XLogP2.10
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-(furan-2-carbonyl)piperazine-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

ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate
CID 2158358
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 2332720
N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866567
furan-2-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone
CID 110872518
N-naphthalen-1-yl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158404
2-chloro-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 4642113
N-(3-fluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866593
2-chloro-8-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 3617574
N-(2,4-difluorophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053945
N-(3-acetylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2053952
10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 3362114
[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911129

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-carbonyl)piperazine-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-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 2333179) is 5-[4-(furan-2-carbonyl)piperazine-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-(furan-2-carbonyl)piperazine-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-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is O=C(c1ccco1)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1.
What is the InChIKey of 5-[4-(furan-2-carbonyl)piperazine-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 OINULMSMXZNTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-18-13-12-15(29-17(13)21-16-5-1-2-6-24(16)18)20(27)23-9-7-22(8-10-23)19(26)14-4-3-11-28-14/h1-6,11-12H,7-10H2.
What are the key properties of 5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[4-(furan-2-carbonyl)piperazine-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 408.44 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-carbonyl)piperazine-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 2333179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).