[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

C20H24N4O5S — CID 12694330

IUPAC[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
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCCN(C(=O)c3ccco3)CC1)=N2
InChIInChI=1S/C20H24N4O5S/c1-27-16-12-14-18(13-17(16)28-2)30(3,26)22-20(21-14)24-8-5-7-23(9-10-24)19(25)15-6-4-11-29-15/h4,6,11-13H,5,7-10H2,1-3H3
InChIKeyYHBGACMOSGBRQT-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.60
Rot. Bonds3

About [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

[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 (PubChem CID 12694330) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID12694330
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name[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
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCCN(C(=O)c3ccco3)CC1)=N2
InChIInChI=1S/C20H24N4O5S/c1-27-16-12-14-18(13-17(16)28-2)30(3,26)22-20(21-14)24-8-5-7-23(9-10-24)19(25)15-6-4-11-29-15/h4,6,11-13H,5,7-10H2,1-3H3
InChIKeyYHBGACMOSGBRQT-UHFFFAOYSA-N
XLogP2.60
TPSA96.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
[4-[6,7-dimethoxy-3-(methylamino)quinoxalin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23934063
N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide
CID 88789882
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
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[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-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 86778300

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCCN(C(=O)c3ccco3)CC1)=N2.
What is the InChIKey of [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?
The InChIKey is YHBGACMOSGBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-27-16-12-14-18(13-17(16)28-2)30(3,26)22-20(21-14)24-8-5-7-23(9-10-24)19(25)15-6-4-11-29-15/h4,6,11-13H,5,7-10H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 432.50 g/mol, XLogP of 2.60, 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-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 is sourced from PubChem (CID 12694330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).