ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

C23H26ClN3O4S — CID 42925972

IUPACethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2SCC(N)=O)CC1
InChIInChI=1S/C23H26ClN3O4S/c1-2-31-23(30)21(16-7-9-17(24)10-8-16)26-11-13-27(14-12-26)22(29)18-5-3-4-6-19(18)32-15-20(25)28/h3-10,21H,2,11-15H2,1H3,(H2,25,28)
InChIKeyPDUBATGMMGEVOQ-UHFFFAOYSA-N
MW476.00 g/mol
LogP2.98
Rot. Bonds8

About ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 42925972) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID42925972
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Nameethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2SCC(N)=O)CC1
InChIInChI=1S/C23H26ClN3O4S/c1-2-31-23(30)21(16-7-9-17(24)10-8-16)26-11-13-27(14-12-26)22(29)18-5-3-4-6-19(18)32-15-20(25)28/h3-10,21H,2,11-15H2,1H3,(H2,25,28)
InChIKeyPDUBATGMMGEVOQ-UHFFFAOYSA-N
XLogP2.98
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55532998
ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate
CID 30886557
2-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 60556704
ethyl 2-(4-chlorophenyl)-2-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]acetate
CID 24668308
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
CID 24560558
2-[2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 67169214
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetate
CID 39976998
ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 24560570
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (CID 42925972) is ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is CCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2SCC(N)=O)CC1.
What is the InChIKey of ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is PDUBATGMMGEVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-2-31-23(30)21(16-7-9-17(24)10-8-16)26-11-13-27(14-12-26)22(29)18-5-3-4-6-19(18)32-15-20(25)28/h3-10,21H,2,11-15H2,1H3,(H2,25,28).
What are the key properties of ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 476.00 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 42925972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).