(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C22H22ClN3O5S — CID 30685689

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O5S/c1-2-30-22(29)18-17(16(11-24)19(25)32-18)12-31-21(28)14-7-9-26(10-8-14)20(27)13-3-5-15(23)6-4-13/h3-6,14H,2,7-10,12,25H2,1H3
InChIKeyYPWKNKSGGAVYNE-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.63
Rot. Bonds6

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 30685689) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID30685689
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O5S/c1-2-30-22(29)18-17(16(11-24)19(25)32-18)12-31-21(28)14-7-9-26(10-8-14)20(27)13-3-5-15(23)6-4-13/h3-6,14H,2,7-10,12,25H2,1H3
InChIKeyYPWKNKSGGAVYNE-UHFFFAOYSA-N
XLogP3.63
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 4835041
ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
CID 40602624
(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635144
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2467381
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41000929
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841768
ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 2467038
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 30685689) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is YPWKNKSGGAVYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-2-30-22(29)18-17(16(11-24)19(25)32-18)12-31-21(28)14-7-9-26(10-8-14)20(27)13-3-5-15(23)6-4-13/h3-6,14H,2,7-10,12,25H2,1H3.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 475.95 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 30685689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).