ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate

C21H25N5O2S — CID 133334798

IUPACethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1CCCN(c2nc(CC)ns2)CC1
InChIInChI=1S/C21H25N5O2S/c1-3-18-23-21(29-24-18)26-11-7-10-25(12-13-26)19-15-8-5-6-9-17(15)22-14-16(19)20(27)28-4-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3
InChIKeyFABBMUSNYGOHGX-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.54
Rot. Bonds5

About ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate

ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate (PubChem CID 133334798) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate
PubChem CID133334798
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Nameethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1CCCN(c2nc(CC)ns2)CC1
InChIInChI=1S/C21H25N5O2S/c1-3-18-23-21(29-24-18)26-11-7-10-25(12-13-26)19-15-8-5-6-9-17(15)22-14-16(19)20(27)28-4-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3
InChIKeyFABBMUSNYGOHGX-UHFFFAOYSA-N
XLogP3.54
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
1-(3-ethoxycarbonylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047501
ethyl 4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylate
CID 133476406
ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate
CID 56861128
ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate
CID 133498568
ethyl 4-[4-(phenylcarbamoyl)piperidin-1-yl]quinoline-3-carboxylate
CID 49428479
ethyl 4-(4-ethyl-1,4-diazepan-1-yl)-6-methoxyquinoline-3-carboxylate
CID 133388687
ethyl 4-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]quinoline-3-carboxylate
CID 133277748
ethyl 4-[3-[(5-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133277758
ethyl 4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133305532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate (CID 133334798) is ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1N1CCCN(c2nc(CC)ns2)CC1.
What is the InChIKey of ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate?
The InChIKey is FABBMUSNYGOHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-18-23-21(29-24-18)26-11-7-10-25(12-13-26)19-15-8-5-6-9-17(15)22-14-16(19)20(27)28-4-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate?
ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 133334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).