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

C17H23N3O3S — CID 71861482

IUPACmethyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCCc1oc(C(=O)OC)cc1CN1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H23N3O3S/c1-3-14-13(11-15(23-14)16(21)22-2)12-19-6-4-7-20(9-8-19)17-18-5-10-24-17/h5,10-11H,3-4,6-9,12H2,1-2H3
InChIKeyVIPMQJLICJVYGG-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.80
Rot. Bonds5

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

methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 71861482) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID71861482
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namemethyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCCc1oc(C(=O)OC)cc1CN1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H23N3O3S/c1-3-14-13(11-15(23-14)16(21)22-2)12-19-6-4-7-20(9-8-19)17-18-5-10-24-17/h5,10-11H,3-4,6-9,12H2,1-2H3
InChIKeyVIPMQJLICJVYGG-UHFFFAOYSA-N
XLogP2.80
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 1093415
N-methyl-1-[5-methyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62425837
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate
CID 77074608
methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
CID 71977052
3-methoxy-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107208200
2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-3-carboxylic acid
CID 43477707
2-(6-ethyl-1-benzofuran-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 18138904
5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]furan-2-carboxamide
CID 131889341
[5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62423654
N-methyl-1-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methanamine
CID 62425656
methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate
CID 36597434

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 71861482) is methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is CCc1oc(C(=O)OC)cc1CN1CCCN(c2nccs2)CC1.
What is the InChIKey of methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is VIPMQJLICJVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-14-13(11-15(23-14)16(21)22-2)12-19-6-4-7-20(9-8-19)17-18-5-10-24-17/h5,10-11H,3-4,6-9,12H2,1-2H3.
What are the key properties of methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 71861482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).