[4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

C19H22N4O5S — CID 12694316

IUPAC[4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2
InChIInChI=1S/C19H22N4O5S/c1-26-15-11-13-17(12-16(15)27-2)29(3,25)21-19(20-13)23-8-6-22(7-9-23)18(24)14-5-4-10-28-14/h4-5,10-12H,6-9H2,1-3H3
InChIKeyPMXXGGTXUOAZCL-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.21
Rot. Bonds3

About [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 12694316) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID12694316
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name[4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2
InChIInChI=1S/C19H22N4O5S/c1-26-15-11-13-17(12-16(15)27-2)29(3,25)21-19(20-13)23-8-6-22(7-9-23)18(24)14-5-4-10-28-14/h4-5,10-12H,6-9H2,1-3H3
InChIKeyPMXXGGTXUOAZCL-UHFFFAOYSA-N
XLogP2.21
TPSA96.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[4-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 12694330
8,9-dimethoxy-2-methyl-4-(4-methylpiperazin-1-yl)-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide;dihydrochloride
CID 12694309
[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 14068977
[4-[6,7-dimethoxy-3-(methylamino)quinoxalin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23934063
1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride
CID 12694303
furan-2-yl-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883392
[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 6200102
furan-2-yl-[4-(2-methoxy-4,6-dimethylbenzoyl)piperazin-1-yl]methanone
CID 110764965
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 17461515
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
furan-2-yl-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 171690760
N-[3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]acetamide
CID 110801888

Frequently Asked Questions

What is the IUPAC name of [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 12694316) is [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2.
What is the InChIKey of [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is PMXXGGTXUOAZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-26-15-11-13-17(12-16(15)27-2)29(3,25)21-19(20-13)23-8-6-22(7-9-23)18(24)14-5-4-10-28-14/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 418.48 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 12694316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).