ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate

C21H32N2O3S — CID 22586941

IUPACethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCCCCC2c2cccs2)CC1
InChIInChI=1S/C21H32N2O3S/c1-2-26-20(24)17-11-9-16(10-12-17)15-22-21(25)23-13-5-3-4-7-18(23)19-8-6-14-27-19/h6,8,14,16-18H,2-5,7,9-13,15H2,1H3,(H,22,25)
InChIKeyDDCQDCXJJBJUKO-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.74
Rot. Bonds5

About ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 22586941) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID22586941
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Nameethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCCCCC2c2cccs2)CC1
InChIInChI=1S/C21H32N2O3S/c1-2-26-20(24)17-11-9-16(10-12-17)15-22-21(25)23-13-5-3-4-7-18(23)19-8-6-14-27-19/h6,8,14,16-18H,2-5,7,9-13,15H2,1H3,(H,22,25)
InChIKeyDDCQDCXJJBJUKO-UHFFFAOYSA-N
XLogP4.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 94080915
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(2R)-N-(3-methoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503190
(2S)-N-[[(3S)-oxolan-3-yl]methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94124343
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
(2R)-N-(2-ethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503136
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
ethyl 4-[[[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 93070365
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
(2S)-N-(2-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503165

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate (CID 22586941) is ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)N2CCCCCC2c2cccs2)CC1.
What is the InChIKey of ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is DDCQDCXJJBJUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-2-26-20(24)17-11-9-16(10-12-17)15-22-21(25)23-13-5-3-4-7-18(23)19-8-6-14-27-19/h6,8,14,16-18H,2-5,7,9-13,15H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22586941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).