methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate

C14H22N2O5S — CID 78845691

IUPACmethyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCCN(S(C)(=O)=O)CC2)oc1C
InChIInChI=1S/C14H22N2O5S/c1-11-13(14(17)20-2)9-12(21-11)10-15-5-4-6-16(8-7-15)22(3,18)19/h9H,4-8,10H2,1-3H3
InChIKeyAWWDTAPFTWMMCV-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.84
Rot. Bonds4

About methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate (PubChem CID 78845691) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate
PubChem CID78845691
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCCN(S(C)(=O)=O)CC2)oc1C
InChIInChI=1S/C14H22N2O5S/c1-11-13(14(17)20-2)9-12(21-11)10-15-5-4-6-16(8-7-15)22(3,18)19/h9H,4-8,10H2,1-3H3
InChIKeyAWWDTAPFTWMMCV-UHFFFAOYSA-N
XLogP0.84
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[3-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78896687
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658
methyl 5-[[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78898993
methyl 2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 78791073
methyl 2-methyl-5-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 55612623
ethyl 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 78789920
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8591071
methyl 5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylate
CID 120781800
methyl 5-[[2-[2-(methanesulfonamido)ethyl]piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78899376
methyl 2-methyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)furan-3-carboxylate
CID 75441855

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate (CID 78845691) is methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate is COC(=O)c1cc(CN2CCCN(S(C)(=O)=O)CC2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate?
The InChIKey is AWWDTAPFTWMMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-11-13(14(17)20-2)9-12(21-11)10-15-5-4-6-16(8-7-15)22(3,18)19/h9H,4-8,10H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate is sourced from PubChem (CID 78845691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).